Daily Papers

Autonomous coding agents now open millions of pull requests, yet large-scale studies find their PRs are produced faster but accepted less often - a coordination and trust gap that pull-request-level telemetry cannot explain. We argue the missing signal lives before the PR, in how concurrent agents claim, divide, and collide over shared work. We study this process through grite, our open-source coordination substrate that needs no central server and stores its records inside git itself, so its append-only, signed event log captures the coordination process directly. We show that (i) this shared substrate reduces duplicate and conflicting work at bounded overhead - the share of work that merely re-does a teammate's task falls from 78% to 0% while useful throughput more than triples; (ii) every agent's copy of the log converges to the same state with no write silently dropped, where a file-based tracker loses concurrent writes; and (iii) the log is a mineable artefact from which concrete failure modes - conflicting edits, lock starvation, redundant rediscovery, race-to-close - are automatically recoverable with provenance, several invisible in pull-request history. We release the dataset, harness, and mining toolkit.

Multi-agent systems built on large language models (LLMs) require many coordination choices that are difficult to fix a priori: which skill protocol to invoke, which agent role should perform a subtask, which model to bind to each role, how roles should interact, when to use retrieval or verification, and when to omit a step entirely. These choices interact with task regime and operational constraints, so static pipelines and one-off model comparisons provide only a limited view of the design space. This paper introduces AgensFlow, an open-source framework that treats multi-agent coordination as an online policy-learning problem under partial observability. The framework makes coordination decisions observable and learnable from repeated trajectories, rather than treating skill, role, model, topology, and evaluation choices as fixed pipeline design. AgensFlow is evaluated on two corpora: distributed-systems incident tasks and security-advisory tasks. The evaluation shows three main results: learned routing reaches a higher-quality operating point than a fixed pipeline baseline on coordination-heavy classes; skip:X isolates topology compression as a meaningful part of the substrate; and warm-started policy graphs can reduce exploration cost while preserving plateau quality. Overall, the results support that learned, auditable routing can improve coordination-heavy multi-agent workflows over static wiring.

Information-seeking agents increasingly operate over information spaces that are too large to process exhaustively. Yet many multi-agent systems organize computation around static partitions of the available space, causing coordination to grow with how information is segmented rather than with what the query still requires. We introduce ANTMAN, an adaptive coordination framework that treats evolving unresolved information needs as the unit of runtime coordination. ANTMAN maintains a revisable Need Graph that tracks unresolved requirements, accumulated evidence, prior attempts, and search progress, and uses this state to control worker selection, routing, and task-local recovery as new evidence is discovered. By separating the coordination policy from substrate-specific search interfaces, the same need-conditioned mechanism can operate across different information spaces. Experiments across multi-document question answering, controlled long-context scaling, and realistic structured navigation show that ANTMAN remains effective across settings, including when execution is delegated to substantially smaller worker models. Under a 16x increase in searchable context, ANTMAN increases active coordination by only 1.23x, compared with more than 15x for partition-driven baselines, while preserving strong answer quality.

Large Language Models (LLMs) are increasingly deployed in multi-agent settings that require coordination without communication, from human-AI interaction to safety-critical scenarios. Humans often overcome the absence of communication through focal points: salient solutions that naturally stand out to all participants. We present the first large-scale evaluation of how, when, and why focal points emerge in LLMs, comparing their behaviour with humans across cooperative and competitive games, including realistic search and rescue scenarios, demonstrating when focal points enable effective coordination. Across more than 20 open- and closed-source models, we find that LLMs exhibit a remarkable ability to coordinate without communication, often matching or outperforming humans. However, the same models consistently fail in tasks requiring numerical common sense or culturally nuanced notions of salience. We additionally evaluate simple learning-free strategies that substantially improve coordination both among LLMs and between humans and LLMs. Our results reveal striking coordination capabilities, as well as social limitations in modern LLMs, and offer new insight into the latent notions of salience encoded within them. Our findings caution against assuming that LLMs share humans' cultural and perceptual substrate when deployed in coordination settings.

Industrial disruption replanning demands multi-agent coordination under strict latency and communication budgets, where disruptions propagate through tightly coupled physical dependencies and rapidly invalidate baseline schedules and commitments. Existing coordination schemes often treat communication as either effectively free (broadcast-style escalation) or fixed in advance (hand-tuned neighborhoods), both of which are brittle once the disruption footprint extends beyond a local region. We present \CASCADE, a budgeted replanning mechanism that makes communication scope explicit and auditable rather than fixed or implicit. Each agent maintains an explicit knowledge base, solves role-conditioned local decision problems to revise commitments, and coordinates through lightweight contract primitives whose footprint expands only when local validation indicates that the current scope is insufficient. This design separates a unified agent substrate (Knowledge Base / Decision Manager / Communication Manager) from a scoped interaction layer that controls who is contacted, how far coordination propagates, and when escalation is triggered under explicit budgets. We evaluate \CASCADE on disrupted manufacturing and supply-chain settings using unified diagnostics intended to test a mechanism-design claim -- whether explicit scope control yields useful quality-latency-communication trade-offs and improved robustness under uncertainty -- rather than to provide a complete algorithmic ranking.

Learning an effective policy to control high-dimensional, overactuated systems is a significant challenge for deep reinforcement learning algorithms. Such control scenarios are often observed in the neural control of vertebrate musculoskeletal systems. The study of these control mechanisms will provide insights into the control of high-dimensional, overactuated systems. The coordination of actuators, known as muscle synergies in neuromechanics, is considered a presumptive mechanism that simplifies the generation of motor commands. The dynamical structure of a system is the basis of its function, allowing us to derive a synergistic representation of actuators. Motivated by this theory, we propose the Dynamical Synergistic Representation (DynSyn) algorithm. DynSyn aims to generate synergistic representations from dynamical structures and perform task-specific, state-dependent adaptation to the representations to improve motor control. We demonstrate DynSyn's efficiency across various tasks involving different musculoskeletal models, achieving state-of-the-art sample efficiency and robustness compared to baseline algorithms. DynSyn generates interpretable synergistic representations that capture the essential features of dynamical structures and demonstrates generalizability across diverse motor tasks.

We study how teams of AI coding agents coordinate while solving programming tasks. Current evaluations usually report whether the agents complete the task and how much the run costs, leaving the coordination inside the team largely unmeasured. We introduce an instrument to measure this coordination. Each run is represented as a temporal network in which agents and files are nodes, and messages, file writes, and file reads are timestamped directed edges with an associated cost. We apply this instrument to 1902 runs, each evaluated with a fixed test suite, across configurations that vary the team size, the team structure, and the file policy. The resulting networks show how coordination changes as teams grow and as the work changes. Direct messaging initially increases close to quadratically with the number of agents, with much of this growth coming from an early round of introductions. As the teams grow further, this increase levels off in the largest teams we study, where agents increasingly communicate through broadcast messages. The task also shapes the network that emerges. Work built around a shared specification produces dense, highly connected teams, while pipeline tasks produce sparse networks organised around local interfaces. Shared files can replace repeated 1-to-1 communication, cutting output tokens by about 42% at eight agents on message-heavy work, while adding overhead when files already carry the coordination. Naming one agent as coordinator creates no communication hub and provides no reliable improvement in success. We also observe an unprompted tendency for agents to seek out hidden grading material. We repeat the key experimental conditions in a sealed environment, replacing the hidden material with marked placeholder files. Across 244 additional runs, agents still reach for it in four fifths of runs, while the coordinator and file-channel findings reproduce.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

A hallmark of human dexterity is the cooperative use of fingers, where different fingers take on distinct yet coordinated roles to accomplish fine manipu- lation, such as capping a pen with the hand that holds it. We study this finger-level coordination through in-hand assembly: mating two rigid objects within a single dexterous hand, with no second arm and no fixture. We present a reinforcement learning formulation to solve this problem in a unified framework, which is driven by a goal relative pose between the two parts. Finger coordination is shaped by a function-based auxiliary reward and regularized toward a single human reference pose, while domain randomization and a fusion of historical proprioception and object observation confer robustness to occlusion-induced estimation noise. The same recipe solves three different assembly tasks (Bottle, Syringe, and Marker). Trained purely in simulation, the policies transfer zero-shot to hardware with a single camera, demonstrating robustness to state-estimation errors caused by oc- clusion. Our experiments also reveal that in-hand assembly places demands on hand morphology and can serve as a benchmark for modern robotic hand systems. Videos and code are available at https://ltbgbird.github.io/in-hand-assembly-page/.

Unified multimodal models (UMMs) aim to integrate understanding and generation within a single architecture. However, it remains underexplored how to effectively coordinate these two capabilities for more effective and efficient reasoning. Existing coordination approaches either perform coupling during training, without explicit inference-time coordination, or impose a fixed coordination pattern for all inputs. In this work, we show that multimodal tasks exhibit substantial coordination-path diversity: different inputs favor different coordination paths. This suggests that exploiting such diversity is key to improving performance. We propose UniPath, a framework for adaptively modeling and exploiting coordination-path diversity. Instead of enforcing a single coordination pattern, we represent task solving as the selection and execution of a path, ranging from direct answering to textual inference, visual-thought construction, and hypothesis-based exploration. We construct role-aligned trajectories to train a path-conditioned executor and introduce a lightweight planner mechanism to enable input-dependent path selection. Experiments show that leveraging coordination-path diversity improves performance over fixed coordination strategies while providing interpretable intermediate behaviors. The code is available at:https://github.com/AIFrontierLab/TorchUMM/tree/main/src/umm/post_training/unipath.

Generative machine learning models can potentially provide direct access to novel and relevant portions of the full chemical space, overcoming the cost of systematic sampling. However, the training of these models generally requires a large amount of data, often precluding the use of expensive high-level ab initio simulations for this task. The generation of coordination compounds of Dy with large magnetic anisotropy represents a topical example, where multireference simulations of large molecules are necessary to perform reliable predictions. Here, we show that a semi-supervised chemically-inspired training-by-proxy of generative variational autoencoders can reduce the cost associated with building a training set from multireference simulations by two orders of magnitude. We illustrate the power of this approach by generating 100s of new organic ligands for Dy(III) pentagonal bipyramidal complexes exhibiting record values of magnetic anisotropy, while starting from datasets as small as 1k multireference calculations. This work thus paves the way to the computational generation of molecules as complex coordination compounds with target electronic and magnetic properties.

Vision-language-action (VLA) models are rapidly expanding what individual robots can accomplish, yet many real-world manipulation settings require multiple arms to operate as a coordinated system. Existing approaches organize multi-arm coordination in different ways, including centralized joint policies, high-level task or role assignment, and locally executed policies that react to teammates. However, how complete action-producing VLAs should explicitly interact with one another during action generation remains largely unexplored. We introduce VLA-Fabric, which organizes one complete VLA per arm while preserving local perception and action ownership, and enables coordination through learned interaction across policy boundaries. We first systematically study where such interaction should occur, how peer information should be aggregated, and how the interaction should be learned, revealing complementary coordination functions spanning shared context, peer-specific latent information, and action-stage interaction. We then re-instantiate these functions in a structurally different VLA architecture, showing that the coordination principle is not tied to a particular tensor layout or backbone implementation. Finally, we compose teams of three and four arms and evaluate them in simulation and physical experiments. On all four physical tasks, Full interaction improves success over independently trained local policies by 16--40 percentage points. Together, these results suggest that explicit interaction among complete VLA policies offers a scalable path toward networked embodied intelligence.

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving de novo design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both de novo design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

Synthesizing whole-body manipulation of articulated objects, including body motion, hand motion, and object motion, is a critical yet challenging task with broad applications in virtual humans and robotics. The core challenges are twofold. First, achieving realistic whole-body motion requires tight coordination between the hands and the rest of the body, as their movements are interdependent during manipulation. Second, articulated object manipulation typically involves high degrees of freedom and demands higher precision, often requiring the fingers to be placed at specific regions to actuate movable parts. To address these challenges, we propose a novel coordinated diffusion noise optimization framework. Specifically, we perform noise-space optimization over three specialized diffusion models for the body, left hand, and right hand, each trained on its own motion dataset to improve generalization. Coordination naturally emerges through gradient flow along the human kinematic chain, allowing the global body posture to adapt in response to hand motion objectives with high fidelity. To further enhance precision in hand-object interaction, we adopt a unified representation based on basis point sets (BPS), where end-effector positions are encoded as distances to the same BPS used for object geometry. This unified representation captures fine-grained spatial relationships between the hand and articulated object parts, and the resulting trajectories serve as targets to guide the optimization of diffusion noise, producing highly accurate interaction motion. We conduct extensive experiments demonstrating that our method outperforms existing approaches in motion quality and physical plausibility, and enables various capabilities such as object pose control, simultaneous walking and manipulation, and whole-body generation from hand-only data.

Affordance grounding refers to the task of finding the area of an object with which one can interact. It is a fundamental but challenging task, as a successful solution requires the comprehensive understanding of a scene in multiple aspects including detection, localization, and recognition of objects with their parts, of geo-spatial configuration/layout of the scene, of 3D shapes and physics, as well as of the functionality and potential interaction of the objects and humans. Much of the knowledge is hidden and beyond the image content with the supervised labels from a limited training set. In this paper, we make an attempt to improve the generalization capability of the current affordance grounding by taking the advantage of the rich world, abstract, and human-object-interaction knowledge from pretrained large-scale vision language models. Under the AGD20K benchmark, our proposed model demonstrates a significant performance gain over the competing methods for in-the-wild object affordance grounding. We further demonstrate it can ground affordance for objects from random Internet images, even if both objects and actions are unseen during training. Project site: https://jasonqsy.github.io/AffordanceLLM/

A hallmark of neurodegenerative diseases such as Alzheimer's and Parkinson's is the aberrant aggregation of proteins into amyloid fibrils, and small molecules that selectively bind to these fibrils hold promise as diagnostics, imaging probes, and therapeutics. Predicting how such ligands bind to fibril targets, however, presents two fundamental challenges. First, resolved co-crystal structures of amyloid-ligand complexes are exceptionally scarce; even with recent advances in cryo-EM only a handful have been structurally characterized, making supervised training of docking models impractical for this target class. Second, amyloid fibrils present a binding mode fundamentally different from globular proteins: ligands intercalate into longitudinal cross-β grooves and stack cooperatively along the fibril axis, a geometry that existing docking models are not designed to capture. To address these challenges, we present CORAL (COopeRative Amyloid Ligand docking), a reinforcement learning framework that trains a generative docking model to produce ligand pose distributions tailored to the cross-β groove geometry. Our reward explicitly incorporates cooperative ligand-ligand stacking energy alongside protein-ligand docking affinity, directly capturing the distinctive binding geometry of amyloid fibrils. We further introduce a curated evaluation set of amyloid-ligand complexes constructed from model-generated poses validated by domain experts. Experiments on both experimentally resolved structures and this evaluation set demonstrate improved pose quality and binding affinity correlation over existing docking baselines.

We introduce directional routing, a lightweight mechanism that gives each transformer attention head learned suppression directions controlled by a shared router, at 3.9% parameter cost. We train a 433M-parameter model alongside an identical baseline in a single run, then trace the resulting circuits through mechanistic interpretability. Routing becomes the model's dominant computational pathway. Disabling it collapses factual recall to near-zero probability across all 8 test prompts and drops induction accuracy from 93.4% to 0.0%. Knocking out individual attention heads has negligible effect: the primary mover head's removal actually increases target probability, and induction heads retain 98.6% accuracy without their strongest member. The coordination mechanism is irreplaceable; the components it coordinates are not. The model also self-organizes, without explicit pressure, into two regimes: domain-adaptive routing in early layers and fixed syntactic pruning in late layers, where the least-varying layer is the most critical (+42.6 PPL when disabled). Routing reduces perplexity 31-56% relative to the baseline, though downstream multiple-choice benchmarks do not yet reflect these gains.

Humans rarely plan whole-body interactions with objects at the level of explicit whole-body movements. High-level intentions, such as affordance, define the goal, while coordinated balance, contact, and manipulation can emerge naturally from underlying physical and motor priors. Scaling such priors is key to enabling humanoids to compose and generalize loco-manipulation skills across diverse contexts while maintaining physically coherent whole-body coordination. To this end, we introduce InterPrior, a scalable framework that learns a unified generative controller through large-scale imitation pretraining and post-training by reinforcement learning. InterPrior first distills a full-reference imitation expert into a versatile, goal-conditioned variational policy that reconstructs motion from multimodal observations and high-level intent. While the distilled policy reconstructs training behaviors, it does not generalize reliably due to the vast configuration space of large-scale human-object interactions. To address this, we apply data augmentation with physical perturbations, and then perform reinforcement learning finetuning to improve competence on unseen goals and initializations. Together, these steps consolidate the reconstructed latent skills into a valid manifold, yielding a motion prior that generalizes beyond the training data, e.g., it can incorporate new behaviors such as interactions with unseen objects. We further demonstrate its effectiveness for user-interactive control and its potential for real robot deployment.

MoltBook is a large-scale multi-agent coordination environment where over 770,000 autonomous LLM agents interact without human participation, offering the first opportunity we are aware of to observe emergent multi-agent coordination dynamics at this population scale. We introduce Molt Dynamics: the emergent agent coordination behaviors, inter-agent communication dynamics, and role specialization patterns arising when autonomous agents operate as decentralized decision-makers in an unconstrained multi-agent environment. Through longitudinal observation of 90,704 active agents over three weeks, we characterize three aspects. First, spontaneous role specialization: network-based clustering reveals six structural roles (silhouette 0.91), though the result primarily reflects core-periphery organization -- 93.5\% of agents occupy a homogeneous peripheral cluster, with meaningful differentiation confined to the active minority. Second, decentralized information dissemination: cascade analysis of 10,323 inter-agent propagation events reveals power-law distributed cascade sizes (α= 2.57 pm 0.02) and saturating adoption dynamics where adoption probability shows diminishing returns with repeated exposures (Cox hazard ratio 0.53, concordance 0.78). Third, distributed cooperative task resolution: 164 multi-agent collaborative events show detectable coordination patterns, but success rates are low (6.7\%, p = 0.057) and cooperative outcomes are significantly worse than a matched single-agent baseline (Cohen's d = -0.88), indicating emergent cooperative behavior is nascent. These findings establish an empirical baseline for coordination dynamics in decentralized autonomous agent systems, with implications for multi-agent system design, agent communication protocol engineering, and AI safety.

Humans exhibit remarkable abilities to coordinate in groups. As large language models (LLMs) become more capable, it remains an open question whether they can demonstrate comparable adaptive coordination and whether they use the same strategies as humans. To investigate this, we compare LLM and human performance on a common-interest game with imperfect monitoring: Group Binary Search. In this n-player game, participants need to coordinate their actions to achieve a common objective. Players independently submit numerical values in an effort to collectively sum to a randomly assigned target number. Without direct communication, they rely on group feedback to iteratively adjust their submissions until they reach the target number. Our findings show that, unlike humans who adapt and stabilize their behavior over time, LLMs often fail to improve across games and exhibit excessive switching, which impairs group convergence. Moreover, richer feedback (e.g., numerical error magnitude) benefits humans substantially but has small effects on LLMs. Taken together, by grounding the analysis in human baselines and mechanism-level metrics, including reactivity scaling, switching dynamics, and learning across games, we point to differences in human and LLM groups and provide a behaviorally grounded diagnostic for closing the coordination gap.

We introduce PhysLadder, a hierarchical Sim-Real benchmark for evaluating physical interaction capabilities in contact-rich manipulation. Its 16 household tasks span three cumulative levels: contact selection and geometric alignment (L1), force regulation within sustained contact (L2), and coordinated contact reconfiguration and force regulation (L3). Each task is instantiated in physically and visually matched simulated and real-world environments, with shared task definitions and success criteria. We evaluate GPT-6 Astra zero-shot with three trials per task in each environment. Real-world success rates decline from 80.0% at L1 to 47.6% at L2 and 0.0% at L3, with corresponding simulation rates of 66.7%, 47.6%, and 0.0%. Ten of the 16 tasks have identical success counts across environments; the remaining six differ by one success out of three trials. Across both environments, recurring difficulties in spatial reasoning, contact selection, force regulation, and coordination often prevent local physical progress from accumulating into task completion. These findings characterize Astra's observed capability boundary across increasing interaction demands and, for this model, support matched simulation as a repeatable, scalable testbed for studying the sustained, coordinated physical interactions that limit reliable manipulation.

A new type of cooperativity termed temporal cooperativity [Biophys. Chem. 105 585-593 (2003), Annu. Rev. Phys. Chem. 58 113-142 (2007)], emerges in the signal transduction module of phosphorylation-dephosphorylation cycle (PdPC). It utilizes multiple kinetic cycles in time, in contrast to allosteric cooperativity that utilizes multiple subunits in a protein. In the present paper, we thoroughly investigate both the deterministic (microscopic) and stochastic (mesoscopic) models, and focus on the identification of the source of temporal cooperativity via comparing with allosteric cooperativity. A thermodynamic analysis confirms again the claim that the chemical equilibrium state exists if and only if the phosphorylation potential triangle G=0, in which case the amplification of sensitivity is completely abolished. Then we provide comprehensive theoretical and numerical analysis with the first-order and zero-order assumptions in phosphorylation-dephosphorylation cycle respectively. Furthermore, it is interestingly found that the underlying mathematics of temporal cooperativity and allosteric cooperativity are equivalent, and both of them can be expressed by "dissociation constants", which also characterizes the essential differences between the simple and ultrasensitive PdPC switches. Nevertheless, the degree of allosteric cooperativity is restricted by the total number of sites in a single enzyme molecule which can not be freely regulated, while temporal cooperativity is only restricted by the total number of molecules of the target protein which can be regulated in a wide range and gives rise to the ultrasensitivity phenomenon.

Large Language Model (LLM) multi-agent systems are increasingly deployed as interacting agent societies, yet scaling these systems often yields diminishing or unstable returns, the causes of which remain poorly understood. We present the first large-scale empirical study of coordination dynamics in LLM-based multi-agent systems, introducing an atomic event-level formulation that reconstructs reasoning as cascades of coordination. Analyzing over 1.5 Million interactions across tasks, topologies, and scales, we uncover three coupled laws: coordination follows heavy-tailed cascades, concentrates via preferential attachment into intellectual elites, and produces increasingly frequent extreme events as system size grows. We show that these effects are coupled through a single structural mechanism: an integration bottleneck, in which coordination expansion scales with system size while consolidation does not, producing large but weakly integrated reasoning processes. To test this mechanism, we introduce Deficit-Triggered Integration (DTI), which selectively increases integration under imbalance. DTI improves performance precisely where coordination fails, without suppressing large-scale reasoning. Together, our results establish quantitative laws of collective cognition and identify coordination structure as a fundamental, previously unmeasured axis for understanding and improving scalable multi-agent intelligence.

This paper presents COGENT3 (or Collective Growth and Entropy-modulated Triads System), a novel approach for emergent cognition integrating pattern formation networks with group influence dynamics. Contrasting with traditional strategies that rely on predetermined architectures, computational structures emerge dynamically in our framework through agent interactions. This enables a more flexible and adaptive system exhibiting characteristics reminiscent of human cognitive processes. The incorporation of temperature modulation and memory effects in COGENT3 closely integrates statistical mechanics, machine learning, and cognitive science.

Agents, language model (LM)-based systems that are capable of reasoning, planning, and acting are becoming the dominant paradigm for real-world AI applications. Despite this widespread adoption, the principles that determine their performance remain underexplored, leaving practitioners to rely on heuristics rather than principled design choices. We address this gap by deriving quantitative scaling principles for agent systems. We evaluate this across four diverse benchmarks: Finance-Agent, BrowseComp-Plus, PlanCraft, and Workbench. Using five canonical architectures (Single, Independent, Centralized, Decentralized, Hybrid) instantiated across three LLM families, we perform a controlled evaluation spanning 180 configurations with standardized tools and token budgets. We derive a predictive model using empirical coordination metrics, including efficiency, overhead, error amplification, and redundancy, that achieves cross-validated R^2=0.513. We identify three dominant effects: (1) a tool-coordination trade-off: under fixed computational budgets, tool-heavy tasks suffer disproportionately from multi-agent overhead. (2) a capability saturation: coordination yields diminishing or negative returns (beta=-0.408, p<0.001) once single-agent baselines exceed ~45%. (3) topology-dependent error amplification: independent agents amplify errors 17.2x through unchecked propagation, while centralized coordination contains this to 4.4x. Centralized coordination improves performance by 80.9% on parallelizable tasks like financial reasoning, while decentralized coordination excels on dynamic web navigation (+9.2% vs. +0.2%). Yet for sequential reasoning tasks, all multi-agent variants degraded performance by 39-70%. The framework predicts the optimal coordination strategy for 87% of held-out configurations, providing a predictive principle of agentic scaling based on measurable task properties.

As language models are increasingly deployed as autonomous agents, they must coordinate with others over long horizons in open-ended interactive tasks. Yet existing evaluations rarely test these demands together, instead emphasising single-agent tasks, short interactions, or highly structured multi-agent settings. We introduce alem, a JAX-based benchmark for open-ended multi-agent coordination built on Craftax-like dynamics. Alem embeds procedurally generated coordination tasks, soft specialisation, communication, and controllable coordination difficulty into a long-horizon survival world with exploration, crafting, trading, and combat. We evaluate 13 modern LLMs zero-shot within homogeneous teams, with trained MARL agents as reference points. Current LLM agents remain far from solving alem, averaging only ~6% normalised return, but their failures are not uniform. On the hardest coordination setting, zero-shot Gemini-3.1-Pro-High approaches MARL agents trained for one billion steps, while GPT-5.4-High achieves strong base-task reward but much lower coordination reward. This contrast shows that individual task competence does not imply coordination competence. Ablations show that communication is the largest contributor to coordination, while memory and reasoning help when used to maintain multi-step plans. Overall, our results identify coordination as a distinct bottleneck for frontier LLM agents, separate from single-agent capabilities. Alem makes this bottleneck measurable and provides a controlled testbed for developing agents that communicate, allocate roles, and execute shared plans. Code is available at https://github.com/alem-world/alem-env.

Predicting enzyme kinetic parameters quantifies how efficiently an enzyme catalyzes a specific substrate under defined biochemical conditions. Canonical parameters such as the turnover number (k_cat), Michaelis constant (K_m), and inhibition constant (K_i) depend jointly on the enzyme sequence, the substrate chemistry, and the conformational adaptation of the active site during binding. Many learning pipelines simplify this process to a static compatibility problem between the enzyme and substrate, fusing their representations through shallow operations and regressing a single value. Such formulations overlook the staged nature of catalysis, which involves both substrate recognition and conformational adaptation. In this regard, we reformulate kinetic prediction as a staged multimodal conditional modeling problem and introduce the Enzyme-Reaction Bridging Adapter (ERBA), which injects cross-modal information via fine-tuning into Protein Language Models (PLMs) while preserving their biochemical priors. ERBA performs conditioning in two stages: Molecular Recognition Cross-Attention (MRCA) first injects substrate information into the enzyme representation to capture specificity; Geometry-aware Mixture-of-Experts (G-MoE) then integrates active-site structure and routes samples to pocket-specialized experts to reflect induced fit. To maintain semantic fidelity, Enzyme-Substrate Distribution Alignment (ESDA) enforces distributional consistency within the PLM manifold in a reproducing kernel Hilbert space. Experiments across three kinetic endpoints and multiple PLM backbones, ERBA delivers consistent gains and stronger out-of-distribution performance compared with sequence-only and shallow-fusion baselines, offering a biologically grounded route to scalable kinetic prediction and a foundation for adding cofactors, mutations, and time-resolved structural cues.

The Gauge-Including Projector Augmented Wave (GIPAW) method, within the Density Functional Theory (DFT) Generalized Gradient Approximation (GGA) framework, is applied to compute solid state NMR parameters for ^{27}Al in the α, θ, and κ aluminium oxide phases and their gibbsite and boehmite precursors. The results for well-established crystalline phases compare very well with available experimental data and provide confidence in the accuracy of the method. For γ-alumina, four structural models proposed in the literature are discussed in terms of their ability to reproduce the experimental spectra also reported in the literature. Among the considered models, the Fd3m structure proposed by Paglia {\it et al.} [Phys. Rev. B {\bf 71}, 224115 (2005)] shows the best agreement. We attempt to link the theoretical NMR parameters to the local geometry. Chemical shifts depend on coordination number but no further correlation is found with geometrical parameters. Instead our calculations reveal that, within a given coordination number, a linear correlation exists between chemical shifts and Born effective charges.

Designing enzyme backbones with substrate-specific functionality is a critical challenge in computational protein engineering. Current generative models excel in protein design but face limitations in binding data, substrate-specific control, and flexibility for de novo enzyme backbone generation. To address this, we introduce EnzyBind, a dataset with 11,100 experimentally validated enzyme-substrate pairs specifically curated from PDBbind. Building on this, we propose EnzyControl, a method that enables functional and substrate-specific control in enzyme backbone generation. Our approach generates enzyme backbones conditioned on MSA-annotated catalytic sites and their corresponding substrates, which are automatically extracted from curated enzyme-substrate data. At the core of EnzyControl is EnzyAdapter, a lightweight, modular component integrated into a pretrained motif-scaffolding model, allowing it to become substrate-aware. A two-stage training paradigm further refines the model's ability to generate accurate and functional enzyme structures. Experiments show that our EnzyControl achieves the best performance across structural and functional metrics on EnzyBind and EnzyBench benchmarks, with particularly notable improvements of 13\% in designability and 13\% in catalytic efficiency compared to the baseline models. The code is released at https://github.com/Vecteur-libre/EnzyControl.

Multi-agent coordination is crucial for reliable multi-robot navigation in shared spaces such as automated warehouses. In regions of dense robot traffic, local coordination methods may fail to find a deadlock-free solution. In these scenarios, it is appropriate to let a central unit generate a global schedule that decides the passing order of robots. However, the runtime of such centralized coordination methods increases significantly with the problem scale. In this paper, we propose to leverage Graph Neural Network Variational Autoencoders (GNN-VAE) to solve the multi-agent coordination problem at scale faster than through centralized optimization. We formulate the coordination problem as a graph problem and collect ground truth data using a Mixed-Integer Linear Program (MILP) solver. During training, our learning framework encodes good quality solutions of the graph problem into a latent space. At inference time, solution samples are decoded from the sampled latent variables, and the lowest-cost sample is selected for coordination. Finally, the feasible proposal with the highest performance index is selected for the deployment. By construction, our GNN-VAE framework returns solutions that always respect the constraints of the considered coordination problem. Numerical results show that our approach trained on small-scale problems can achieve high-quality solutions even for large-scale problems with 250 robots, being much faster than other baselines. Project page: https://mengyuest.github.io/gnn-vae-coord

Agents can turn shared infrastructure into a channel for coordinated intrusion. The Hugging Face incident and a separate public-wiki investigation show why a security assessment may need evidence from several executions and the artifacts they leave behind. We argue that the operational unit of defence should be a revisable coordination episode linking observed transfers, task authority, and response history. The central research problem is prospective episode discovery: finding which actions belong together before an evaluator supplies their membership. We define unsanctioned coordination relative to collaboration and delegated-authority policy, connect storage-mediated coordination to stigmergy, and specify the evidence needed to distinguish influence from common causes. First-contact signals are one possible input to discovery; the design also follows inherited state and later use. A proposed evaluation compares isolated actions, rolling windows, known groups, and prospectively discovered episodes at matched review cost and false-alert workload. It measures harmful outcomes across all assigned population runs and tests recurrence after channel closure and state quarantine. A checksum-verified reconstruction of the public wiki export separates the decline in retained writes from later administrative cleanup. The contribution is an incident-grounded position, descriptive analysis, and evaluation design. It makes the recommendation to monitor across executions testable without claiming a new detector or a measured containment benefit.

General-purpose language models can reason and synthesize knowledge, but complex work also requires sustained interaction with files, information sources, and executable code, together with state maintenance, failure recovery, and verifiable delivery. We call this working capability: sustained, verifiable progress toward a real-world objective. Apodex 1.1 develops this capability along two complementary dimensions. Environment Scaling expands the diversity and verifiability of executable file, search, and code environments, while Agentic Coordination Scaling trains agents to decompose long-horizon tasks, delegate parallel work, integrate asynchronous results, and replan. A shared execution harness and AgentOS maintain task state and provenance across tools and agents, and training turns environment trajectories and coordination traces into reliable behavior. Across complex professional work, finance, scientific research, mathematics, coding, and search, Apodex 1.1 reaches the leading performance band despite using a substantially smaller model than many frontier systems. The 35B-parameter Apodex 1.1 Mini further retains strong working capability in a locally deployable form. These results ground agentic intelligence in useful, verifiable work completed over time and advance our goal of building a Heavy-Duty Solver for ambitious, long-running tasks.

Aerial grasp-and-lift tasks require whole-body coordination across approach, acquisition, and lifting under partial target observations. Early approach failures can limit exposure to later task stages during training, while changing visibility complicates alignment and closure timing during execution. We present a recurrent teacher-student framework that learns a single policy in simulation to jointly command flight, arm motion, and gripper closure without an explicit task-phase input. A privileged teacher learns through reinforcement learning with a critical-state curriculum that exposes acquisition and lifting states before connecting them to normal approach trajectories. Its behavior is distilled into a recurrent visual student that replaces privileged target states with dual-view point clouds and proprioception, integrating observation history for closed-loop control. A dedicated closure objective supervises closure timing from sustained model-defined readiness sequences. Training and primary evaluation use a simulated acquisition-and-payload model with condition-triggered latching, virtual attachment, and wrench-based payload loading for short-distance lifting. Across 8,996 completed simulation episodes under this model, the frozen student achieves full-task success rates of 99.97%, 97.14%, and 95.84% under nominal, physics/control-randomized, and additional camera-randomized conditions, respectively. The nominal latch-count-weighted mean of per-seed 90th-percentile alignment errors at acquisition is 8.12 mm.

Standard game theory explains cooperation in repeated games through conditional strategies such as Tit-for-Tat (TfT), but these require continuous computation that imposes physical costs on embodied agents. We propose a three-layer Body-Reservoir Governance (BRG) architecture: (1) a body reservoir (echo state network) whose d-dimensional state performs implicit inference over interaction history, serving as both decision-maker and anomaly detector, (2) a cognitive filter providing costly strategic tools activated on demand, and (3) a metacognitive governance layer with receptivity parameter αin [0,1]. At full body governance (α=1), closed-loop dynamics satisfy a self-consistency equation: cooperation is expressed as the reservoir's fixed point, not computed. Strategy complexity cost is defined as the KL divergence between the reservoir's state distribution and its habituated baseline. Body governance reduces this cost, with action variance decreasing up to 1600times with dimension d. A dynamic sentinel generates a composite discomfort signal from the reservoir's own state, driving adaptive α(t): near baseline during cooperation, rapidly dropping upon defection to activate cognitive retaliation. Overriding the body incurs thermodynamic cost proportional to internal state distortion. The sentinel achieves the highest payoff across all conditions, outperforming static body governance, TfT, and EMA baselines. A dimension sweep (d in {5,ldots,100}) shows implicit inference scales with bodily richness (23times to 1600times variance reduction), attributable to reservoir dynamics. A phase diagram in (d, τ_{env}) space reveals governance regime transitions near d approx 20. The framework reinterprets cooperation as the minimum-dissipation response of an adapted dynamical system -- emergent from embodied dynamics rather than computed.

We present DPBench, a benchmark for evaluating coordination in multi-agent systems built from large language models. Existing benchmarks measure task-level success under a fixed protocol; the structural conditions under which coordination succeeds or fails at all have not been characterised. DPBench adapts the Dining Philosophers problem into a controlled testbed where the action protocol, the communication structure, and the group size each vary independently. We evaluate six agents: GPT-5.2, Claude Opus 4.5, Grok 4.1, Gemini 2.5 Flash, Llama 4 Maverick, and a uniform-random baseline. Under simultaneous action at N=5 with the default prompt, deadlock ranges from 25.0% (95% Wilson CI [11.2, 46.9]) for GPT-5.2 to 90.0% [74.4, 96.5] for Gemini 2.5 Flash; sequential action is solved by four of the six. Holding the model fixed at Gemini 2.5 Flash, three protocol variables drive deadlock from 90% to within CI of zero: three rounds of pre-commitment communication (0.0% vs. single-round 86.7%), a prompt encoding a classical concurrency primitive (0.0% for resource-ordering and symmetry-breaking, against 100% for the minimal prompt), or doubling the group from N=5 to N=10 (90.0% to 10.0%). Single-round messaging and memory of past timesteps do not change the rate at the sample size we ran. Whether the same model coordinates or deadlocks is determined by the protocol, not by the model's capability.

A generalist robot should not only perform diverse tasks but also improve through experience, turning what it learns during execution into capabilities that later tasks can reuse. Robot agents that act through code can already repair programs from execution feedback, yet it remains a central challenge to organize this experience around the task structure that gives it meaning, so that each repair is attributed to the responsible capability, supported by execution evidence, and validated before it is reused. We introduce RoboRSI, a robot self-improvement system built on Top-Down Skill Refinement (TSR). TSR decomposes tasks into compound, atomic, and base skills with scoped responsibilities and explicit input--output contracts, attributes each execution outcome to the responsible branch, and confines revision to that branch. Building upon this structure, a Manager, Planner, Engineer, and Reviewer coordinate planning, execution, diagnosis, and the validated release of new skills, while people steer the process through objectives and corrections; stable skill sequences are further consolidated into reusable compound skills. On a mobile manipulator, RoboRSI develops multi-object household cleanup over 104 rounds. In simulation, it achieves the highest success rate on LIBERO, LIBERO-PRO, LIBERO-Plus, and RoboTwin, exceeding the strongest baseline by 2.7 to 11.0 percentage points.

Many examples of cooperation exist in biology. In chemical systems however, which can sometimes be quite complex, we do not appear to observe intricate cooperative interactions. A key question for the origin of life, is then how can molecular cooperation first arise in an abiotic system prior to the emergence of biological replication. We postulate that selection at the molecular level is a driving force behind the complexification of chemical systems, particularly during the origins of life. In the theory of multilevel selection the two selective forces are: within-group and between-group, where the former tends to favor "selfish" replication of individuals and the latter favor cooperation between individuals enhancing the replication of the group as a whole. These forces can be quantified using the Price equation, which is a standard tool used in evolutionary biology to quantify evolutionary change. Our central claim is that replication and heredity in chemical systems are subject to selection, and quantifiable using the multilevel Price equation. We demonstrate this using the Graded Autocatalysis Replication Domain computer model, describing simple protocell composed out of molecules and its replication, which respectively analogue to the group and the individuals. In contrast to previous treatments of this model, we treat the lipid molecules themselves as replicating individuals and the protocells they form as groups of individuals. Our goal is to demonstrate how evolutionary biology tools and concepts can be applied in chemistry and we suggest that molecular cooperation may arise as a result of group selection. Further, the biological relation of parent-progeny is proposed to be analogue to the reactant-product relation in chemistry, thus allowing for tools from evolutionary biology to be applied to chemistry and would deepen the connection between chemistry and biology.

In geometrically frustrated magnetic systems, weak interactions or slight changes to the structure can tip the delicate balance of exchange interactions, sending the system into a different ground state. Brochantite, Cu_4SO_4(OH)_6, has a copper sublattice composed of distorted triangles, making it a likely host for frustrated magnetism, but exhibits stacking disorder. The lack of synthetic single crystals has limited research on the magnetism in brochantite to powders and natural mineral crystals. We grew crystals which we find to be a new polytype with a tendency toward ABAC stacking and some anion disorder, alongside the expected stacking disorder. Comparison to previous results on natural mineral specimens suggests that cation disorder is more deleterious to the magnetism than anion and stacking disorder. Our specific heat data suggest a double transition on cooling into the magnetically ordered state.

We present a novel approach to synthesize dexterous motions for physically simulated hands in tasks that require coordination between the control of two hands with high temporal precision. Instead of directly learning a joint policy to control two hands, our approach performs bimanual control through cooperative learning where each hand is treated as an individual agent. The individual policies for each hand are first trained separately, and then synchronized through latent space manipulation in a centralized environment to serve as a joint policy for two-hand control. By doing so, we avoid directly performing policy learning in the joint state-action space of two hands with higher dimensions, greatly improving the overall training efficiency. We demonstrate the effectiveness of our proposed approach in the challenging guitar-playing task. The virtual guitarist trained by our approach can synthesize motions from unstructured reference data of general guitar-playing practice motions, and accurately play diverse rhythms with complex chord pressing and string picking patterns based on the input guitar tabs that do not exist in the references. Along with this paper, we provide the motion capture data that we collected as the reference for policy training. Code is available at: https://pei-xu.github.io/guitar.

As large language model (LLM)-based multi-agent systems scale to handle increasingly complex tasks, balancing structural stability and dynamic adaptability becomes increasingly challenging. Existing systems typically adopt either structure-centric methods, committing to structures determined upfront that limit fine-grained control, or orchestration-centric methods, adapting decisions dynamically while leaving coordination structure implicit and unstable. To address this challenge, we revisit multi-agent coordination from a probabilistic perspective, casting it as posterior inference over the joint distribution of structure and orchestration. We introduce MACA, an automated coordination framework that learns a task- and budget-conditioned structural prior over agent participation and interactions. This prior guides a policy-based orchestration as an approximation to posterior inference, enabling efficient solutions with fine-grained control. Across benchmarks, MACA outperforms adaptive multi-agent baselines by an average of 8.42% while using 43.19% fewer tokens. Further investigation reveals that joint adaptation of structure and orchestration suppresses redundant interactions, converging coordination toward task-effective execution.

A robot following a multi-step instruction needs to act on the right objects in the right order, even as the scene changes. It must also maintain awareness of task progress and determine when to advance. To address these challenges, we introduce Orchestra, an agent harness that separates task planning and execution management from action generation. Orchestra decomposes a complete multimodal instruction into ordered subtasks, tracks completed steps, and updates the locations of relevant objects and destinations during execution. It maintains a shared context containing the active subtask, spatial grounding, and recent observations. An action policy uses this context to generate actions, while a separately trained progress evaluator estimates when to advance to the next subtask. To evaluate whether robots trained on atomic instructions and short trajectories can execute longer subtask sequences, we introduce a benchmark named RMBench-Compose. Orchestra achieves a mean success rate of 68.22% across nine RMBench tasks, outperforming Mem-0 by 26.22 percentage points. On RMBench-Compose, it achieves an Average Success Length (ASL) of 7.35 subtasks, 2.46 times that of HarnessVLA. Across four real-world multi-step tasks, it improves mean ASL by 25.0% over Orchestra using the base π_{0.5} policy. These results show that Orchestra helps robots carry out longer sequences of subtasks while preserving the requested subtask order and acting on the specified objects. Our code and project page are available at https://youpengwen.github.io/Orchestra.

Diabetes is a chronic condition, considered one of the civilization diseases, that is characterized by sustained high blood sugar levels. There is no doubt that more and more people is going to suffer from diabetes, hence it is crucial to understand better its biological foundations. The essential processes related to the control of glucose levels in the blood are: glycolysis (process of breaking down of glucose) and glucose synthesis, both taking place in the liver. The glycolysis occurs during feeding and it is stimulated by insulin. On the other hand, the glucose synthesis arises during fasting and it is stimulated by glucagon. In the paper we present a Petri net model of glycolysis and glucose synthesis in the liver. The model is created based on medical literature. Standard Petri nets techniques are used to analyse the properties of the model: traps, reachability graphs, tokens dynamics, deadlocks analysis. The results are described in the paper. Our analysis shows that the model captures the interactions between different enzymes and substances, which is consistent with the biological processes occurring during fasting and feeding. The model constitutes the first element of our long-time goal to create the whole body model of the glucose regulation in a healthy human and a person with diabetes.

Learning humanoid-object interaction requires coordinating whole-body balance, locomotion, and dexterous hand contact to control both robot and object motion. Human demonstrations provide examples of coordinated interaction, but transferring these behaviors to humanoid robots requires learning how to establish and maintain effective contacts under different embodiments and dynamics. We present Weave, a unified framework for learning whole-body dexterous humanoid-object interaction from captured human demonstrations. Weave first converts captured human-object interactions into executable robot-object references through contact-aware retargeting and approach-motion completion. At its core is a contact- and geometry-aware policy that jointly commands 29 body joints and 12 actuated finger joints across multiple objects and interaction sequences. Evaluation across nine objects yields a 92.5% success rate on trained interactions and, without any additional training, 65.0% on sequences never seen during training. We additionally release ~9,000 physically executed rollouts spanning ~23 hours, providing robot-object trajectories with contact annotations for downstream interaction-policy learning and physically consistent HOI motion generation. Project website: https://xiaohu-art.github.io/Weave/

Collective intelligence can emerge when individuals coordinate through a shared environment, allowing local actions to accumulate into durable social organization. Language-model agents offer a new substrate for this process, yet most multi-agent systems rely on direct conversation, predefined roles, or centralized workflows. It remains unclear whether decentralized agents can build functional technologies and outperform independent search. Here, initially homogeneous LLM agents in SwarmWorld self-organize without assigned roles or recipes into evolving technological societies. Agents explore a spatial environment, process resources, test materials, construct persistent artifacts, and write executable controllers evaluated by a deterministic simulator under unseen disturbances after the agents are removed. SwarmWorld splits cognition from consequence: agents propose architectures and controllers within fixed action and material schemas, while the simulated world determines function. Shared societies develop broader, more resilient technological portfolios than a strong best-of-N isolated-search baseline, although isolated search remains competitive for the strongest artifact. Agents differentiate into exploration, construction, maintenance, and coordination behaviors, transitioning as the world matures. Technologies accumulate through collaborative construction, executable inheritance, and persistent agent-artifact networks, with most reuse beginning through physical observation rather than communication. Explicit cultural mechanisms amplify collaboration and organization, but functional benefits depend on outcome and timescale. Physical stigmergy alone supports capable societies, while interaction drives persistent technological ecologies rather than universally superior individual inventions.

Large Language Models (LLMs) show potential for complex reasoning, yet their capacity for emergent coordination in Multi-Agent Systems (MAS) when operating under strict constraints-such as limited local perception and communication, characteristic of natural swarms-remains largely unexplored, particularly concerning the nuances of swarm intelligence. Existing benchmarks often do not fully capture the unique challenges of decentralized coordination that arise when agents operate with incomplete spatio-temporal information. To bridge this gap, we introduce SwarmBench, a novel benchmark designed to systematically evaluate the swarm intelligence capabilities of LLMs acting as decentralized agents. SwarmBench features five foundational MAS coordination tasks within a configurable 2D grid environment, forcing agents to rely primarily on local sensory input (k x k view) and local communication. We propose metrics for coordination effectiveness and analyze emergent group dynamics. Evaluating several leading LLMs in a zero-shot setting, we find significant performance variations across tasks, highlighting the difficulties posed by local information constraints. While some coordination emerges, results indicate limitations in robust planning and strategy formation under uncertainty in these decentralized scenarios. Assessing LLMs under swarm-like conditions is crucial for realizing their potential in future decentralized systems. We release SwarmBench as an open, extensible toolkit-built upon a customizable and scalable physical system with defined mechanical properties. It provides environments, prompts, evaluation scripts, and the comprehensive experimental datasets generated, aiming to foster reproducible research into LLM-based MAS coordination and the theoretical underpinnings of Embodied MAS. Our code repository is available at https://github.com/x66ccff/swarmbench.

Generative models have emerged as a major paradigm for offline multi-agent reinforcement learning (MARL), but existing approaches require many iterative sampling steps. Recent few-step accelerations either distill a joint teacher into independent students or apply averaged velocities independently per agent, suggesting that few-step inference requires sacrificing inter-agent coordination. We show this trade-off is not necessary: single-pass multi-agent generation can preserve coordination when the velocity field is natively joint-coupled. We propose Coordinated few-step Flow (CoFlow), an architecture that combines Coordinated Velocity Attention (CVA) with Adaptive Coordination Gating. A finite-difference consistency surrogate further replaces memory-prohibitive Jacobian-vector product backpropagation through the averaged velocity field with two stop-gradient forward passes. Across 60 configurations spanning MPE, MA-MuJoCo, and SMAC, CoFlow matches or surpasses Gaussian / value-based, transformer, diffusion, and prior flow baselines on episodic return. Three independent coordination probes confirm that the gains flow through inter-agent coordination rather than per-agent capacity. A denoising-step sweep shows that single-pass inference suffices on every configuration. CoFlow reaches state-of-the-art coordination quality in 1-3 denoising steps under both centralized and decentralized execution. Project page: https://github.com/Guowei-Zou/coflow.

Multi-agent LLM systems commonly use an orchestrator to decompose a task for a team of workers and then improve through textual reflection. Despite strong empirical results, these systems lack a unified account of coordination, memory improvement, and the role of external verification. We model orchestrator-worker interaction as a bilevel coordination game: under bounded coupling, the workers' local-update game is an approximate potential game whose equilibrium slack is controlled by decomposition quality. We then analyse reflection as stochastic movement over semantic memory states. For free-form reflection, we derive a finite-time upper bound, prove worst-case tightness, and give a positive lower bound under a falsifiable persistent-harm condition. We further prove an information-theoretic impossibility result: no gate that observes only the generated transcript can improve uniformly over text-indistinguishable environments, whereas an environment-grounded gate can. Motivated by this separation, we introduce Stochastic Reflective Memory Ascent (SRMA), which accepts a candidate memory only after a grounded evaluation risk strictly decreases. Under calibration and non-degenerate corrective mass, SRMA converges exactly, geometrically or polynomially; matching constructions show that both rate regimes are order-tight. We also provide confidence gating for stochastic evaluation and re-anchoring guarantees for piecewise-stationary environments. Experiments instantiate these objects with environment-grounded metrics and test the predicted coordination and drift laws. On 500 SWE-bench instances, the complete Kimi-based system resolves 72.2% versus a 70.8% public mini-SWE-agent reference. Code: https://github.com/YihangChen9/Bilevel-Coordinated-Reflection

Manipulating a Rubik's Cube with a single dexterous hand is a challenging test of sustained, contact-rich control: the hand must execute successive layer turns while keeping the cube secure. Each turn requires some fingers to support the cube while others push a moving layer, release contact, and reset for the next move. To learn this coordination, we introduce FINGR (Future-supervised Interaction Network with Geometric Representations), a policy that combines finger-relative geometry with future interaction prediction. A shared point encoder expresses the cube relative to each fingertip and aggregates its points without depending on cubie indexing. Learned future tokens share the observation encoder and receive supervision for contact-force changes, layer-turn progress, and finger joint displacement at multiple time scales. The resulting representation conditions a flow policy that directly generates finger actions. On a real dexterous hand, our policy achieves 99.0% success over 300 turn attempts, compared with 79.7% for the base flow policy. Integrated with grasping and table-assisted regrasping, the policy solves all ten scrambled 2times2times2 cubes in a mean complete-system time of approximately 137 seconds. The project website is available at https://www.lyt0112.com/projects/FINGR

The fields of Origin of Life and Artificial Life both question what life is and how it emerges from a distinct set of "pre-life" dynamics. One common feature of most substrates where life emerges is a marked shift in dynamics when self-replication appears. While there are some hypotheses regarding how self-replicators arose in nature, we know very little about the general dynamics, computational principles, and necessary conditions for self-replicators to emerge. This is especially true on "computational substrates" where interactions involve logical, mathematical, or programming rules. In this paper we take a step towards understanding how self-replicators arise by studying several computational substrates based on various simple programming languages and machine instruction sets. We show that when random, non self-replicating programs are placed in an environment lacking any explicit fitness landscape, self-replicators tend to arise. We demonstrate how this occurs due to random interactions and self-modification, and can happen with and without background random mutations. We also show how increasingly complex dynamics continue to emerge following the rise of self-replicators. Finally, we show a counterexample of a minimalistic programming language where self-replicators are possible, but so far have not been observed to arise.

Collective intelligence depends not only on the capabilities of individual members, but also on how those members are organized. Yet artificial multi-agent systems are typically assembled using fixed organizational structures, even when the physical tasks they perform impose fundamentally different coordination requirements. Here we show that principles from human organization theory can be operationalized to organize large, heterogeneous collectives of embodied artificial agents. We introduce ORCH (Organizing Roles and Coordination Hierarchies), which constructs task-specific hierarchical organizations by combining pooled interdependence for work that can proceed concurrently with sequential interdependence for work governed by prerequisite relationships. Across 25 wildfire-response missions spanning reconnaissance, rescue, transportation, resource management, containment and suppression, we evaluated teams of up to 50 heterogeneous agents using eight large language models. Organizations constructed using these principles consistently outperformed four representative embodied multi-agent approaches across mission outcome, execution efficiency, exploration and computational resource use. Human-designed ORCH organizations improved final score by 63.97% and execution efficiency by 74.29% on average relative to the four prior frameworks. Organizations generated automatically by language models improved these measures by 43.63% and 52.53%, respectively. These advantages persisted across missions and underlying language models. Notably, collective performance was not monotonically determined by model scale. Analysis of long-horizon missions showed that hierarchical organization enabled teams to preserve concurrent activity within specialized groups while coordinating ordered transitions between mission phases.

Multi-agent LLM systems are increasingly deployed as autonomous collaborators, where agents interact freely rather than execute fixed, pre-specified workflows. In such settings, effective coordination cannot be fully designed in advance and must instead emerge through interaction. However, most prior work enforces coordination through fixed roles, workflows, or aggregation rules, leaving open the question of how well self-organizing teams perform when coordination is unconstrained. Drawing on organizational psychology, we study whether self-organizing LLM teams achieve strong synergy, where team performance matches or exceeds the best individual member. Across human-inspired and frontier ML benchmarks, we find that -- unlike human teams -- LLM teams consistently fail to match their expert agent's performance, even when explicitly told who the expert is, incurring performance losses of up to 37.6%. Decomposing this failure, we show that expert leveraging, rather than identification, is the primary bottleneck. Conversational analysis reveals a tendency toward integrative compromise -- averaging expert and non-expert views rather than appropriately weighting expertise -- which increases with team size and correlates negatively with performance. Interestingly, this consensus-seeking behavior improves robustness to adversarial agents, suggesting a trade-off between alignment and effective expertise utilization. Our findings reveal a significant gap in the ability of self-organizing multi-agent teams to harness the collective expertise of their members.

Early-stage molecular design is an iterative process, not just a task of generating molecules. Researchers turn broad goals into design strategies, refine candidates, assess many properties, and gather evidence before synthesis and tests. AI methods can generate molecules, optimize several goals, predict properties, dock compounds, and account for synthesis. Yet these functions are spread across specialized tools. Experts must still coordinate each step, judge interim results, and integrate evidence. The central challenge is thus to turn research intent into adaptive, traceable runs grounded in scientific tools. We cast this challenge as intent-to-evidence molecular design workflow execution and present CAi Copilot, an expert-oriented agent with three linked layers. The Research Interface Layer turns intent into an executable plan. The Agent Reasoning Layer uses interim results to guide each run. The Execution Substrate supplies molecular tools, metrics, reusable utilities, and backend services. Across 45 tasks, CAi achieves the strongest overall performance, with an outcome score of 84.59, exceeding the next-best result by 18.07 points. Additional benchmarks test how CAi coordinates generation, screening, and multi-criteria evaluation, while exposing limits in long-horizon execution. These results show that CAi turns broad molecular-design intent into transparent, traceable workflows that connect interim decisions to candidate-level evidence.

We demonstrate how collective memory emerges in decentralized multi-agent systems through the interplay between individual agent memory and environmental trace communication. Our agents maintain internal memory states while depositing persistent environmental traces, creating a spatially distributed collective memory without centralized control. Comprehensive validation across five environmental conditions (20x20 to 50x50 grids, 5-20 agents, 50 runs per configuration) reveals a critical asymmetry: individual memory alone provides 68.7% performance improvement over no-memory baselines (1563.87 vs 927.23, p < 0.001), while environmental traces without memory fail completely. This demonstrates that memory functions independently but traces require cognitive infrastructure for interpretation. Systematic density-sweep experiments (rho in [0.049, 0.300], up to 625 agents) validate our theoretical phase transition prediction. On realistic large grids (30x30, 50x50), stigmergic coordination dominates above rho ~ 0.20, with traces outperforming memory by 36-41% on composite metrics despite lower food efficiency. The experimental crossover confirms the predicted critical density rho_c = 0.230 within 13% error.

Machine-learned interatomic potentials trained across the periodic table have made atomistic simulation broadly accessible, and specializing them to a single compound class is widely expected to improve accuracy. Yet examples remain scarce, and fewer still surpass universal models in speed or reach a higher level of electronic-structure theory. Here we present a potential that is universal within the class of water-free solid-state hydrogen-bond network mediated proton conductors rather than across chemistry and a database of 4.4 million first-principles configurations spanning 55 materials. It surpasses leading general-purpose potentials across this domain, recovering measured activation energies and the ordering of anion rotational dynamics that those models miss; agreement on static structure does not imply agreement on transport. Accuracy falls for compositions far from the training set but stays competitive for close structural relatives, and a higher level of electronic-structure theory is reached with a few hundred additional configurations per material. We further introduce a compact variant carrying a fifth of the parameters, faster still and yet more accurate than every general-purpose model tested. It sustains more than a quarter of a million atoms on a single graphics processor, placing grain boundaries and the transition into the highly conducting phase within reach, and making a quantum treatment of the protons affordable. Reference accuracy and accessible system size thus become largely independent, offering a template for other compound classes.

We study a challenging task: text-to-motion synthesis, aiming to generate motions that align with textual descriptions and exhibit coordinated movements. Currently, the part-based methods introduce part partition into the motion synthesis process to achieve finer-grained generation. However, these methods encounter challenges such as the lack of coordination between different part motions and difficulties for networks to understand part concepts. Moreover, introducing finer-grained part concepts poses computational complexity challenges. In this paper, we propose Part-Coordinating Text-to-Motion Synthesis (ParCo), endowed with enhanced capabilities for understanding part motions and communication among different part motion generators, ensuring a coordinated and fined-grained motion synthesis. Specifically, we discretize whole-body motion into multiple part motions to establish the prior concept of different parts. Afterward, we employ multiple lightweight generators designed to synthesize different part motions and coordinate them through our part coordination module. Our approach demonstrates superior performance on common benchmarks with economic computations, including HumanML3D and KIT-ML, providing substantial evidence of its effectiveness. Code is available at https://github.com/qrzou/ParCo .

Multi-agent large language model systems can tackle complex multi-step tasks by decomposing work and coordinating specialized behaviors. However, current coordination mechanisms typically rely on statically assigned roles and centralized controllers. As agent pools and task distributions evolve, these design choices lead to inefficient routing, poor adaptability, and fragile fault recovery capabilities. We introduce Symphony-Coord, a decentralized multi-agent framework that transforms agent selection into an online multi-armed bandit problem, enabling roles to emerge organically through interaction. The framework employs a two-stage dynamic beacon protocol: (i) a lightweight candidate screening mechanism to limit communication and computational overhead; (ii) an adaptive LinUCB selector that routes subtasks based on context features derived from task requirements and agent states, continuously optimized through delayed end-to-end feedback. Under standard linear realizability assumptions, we provide sublinear regret bounds, indicating the system converges toward near-optimal allocation schemes. Validation through simulation experiments and real-world large language model benchmarks demonstrates that Symphony-Coord not only enhances task routing efficiency but also exhibits robust self-healing capabilities in scenarios involving distribution shifts and agent failures, achieving a scalable coordination mechanism without predefined roles.

World Action Models (WAMs) augment robot policies with action-conditioned predicted futures, but a plausible future alone does not justify changing the action that a bimanual policy would execute. We present CoWAM, a selective intervention layer that expresses synchronization, role compatibility, and collision convergence as coordination contracts. Each contract combines typed admissibility checks with event-conditioned verification and calibrated intervention gates. CoWAM preserves the nominal action unless an alternative satisfies every active obligation and provides a clear, low-risk improvement; when the nominal action is also inadmissible, it invokes a predefined abstention fallback. To separate selector quality from proposal quality, all methods operate on identical candidate pools and commit their decisions before shared oracle labeling. Across eight simulated bimanual tasks, CoWAM improves coordination-valid selection by 16.7 percentage points over the contract-only variant and raises closed-loop success by 9.6 percentage points over the strongest selective baseline, while keeping harmful interventions below 1%. Together, these results establish coordination contracts as an effective interface for conservative policy intervention with predicted world-action evidence across coordination-rich bimanual tasks.

Learning sparse coordination graphs adaptive to the coordination dynamics among agents is a long-standing problem in cooperative multi-agent learning. This paper studies this problem and proposes a novel method using the variance of payoff functions to construct context-aware sparse coordination topologies. We theoretically consolidate our method by proving that the smaller the variance of payoff functions is, the less likely action selection will change after removing the corresponding edge. Moreover, we propose to learn action representations to effectively reduce the influence of payoff functions' estimation errors on graph construction. To empirically evaluate our method, we present the Multi-Agent COordination (MACO) benchmark by collecting classic coordination problems in the literature, increasing their difficulty, and classifying them into different types. We carry out a case study and experiments on the MACO and StarCraft II micromanagement benchmark to demonstrate the dynamics of sparse graph learning, the influence of graph sparseness, and the learning performance of our method. (The MACO benchmark and codes are publicly available at https://github.com/TonghanWang/CASEC-MACO-benchmark.)

Robot learning in simulation depends on the objects the simulator offers. Many tasks need objects with separate parts, joints that allow the required motion, and physical properties that remain valid under contact. Existing methods recover this structure anew for every image: generative models predict parts and joints that mostly fail to settle or move in simulation, and general-purpose agents need a long session of model calls for each photograph. AffordCraft builds such an asset from a single RGB image and a task instruction by retrieval instead of generation: it locates the object and the part to operate, selects a matching entry from a library of articulated assets, and fits it to the image while keeping its parts and joints intact. Without any box or mask marking the object, AffordCraft produces a physically valid asset for 1,703 of 2,000 photographs from 31 categories. Five generative methods pass on at most 45% of the same photographs and, at the median, need 10 to 78 times our GPU time per valid asset. On 50 cluttered images, 162 of 237 annotated objects pass the same physical test after automatic detection. Growing the library from 141 to 11,372 entries needs no change to the method and raises category coverage from 46% to 100% and the share of selections with the requested label from 18% to 51%. We also build manipulation tasks from the constructed assets, both with single objects and in composed scenes; policies trained on scripted demonstrations complete both kinds of tasks from initial states unseen in training.

We introduce a novel task within the field of 3D dance generation, termed dance accompaniment, which necessitates the generation of responsive movements from a dance partner, the "follower", synchronized with the lead dancer's movements and the underlying musical rhythm. Unlike existing solo or group dance generation tasks, a duet dance scenario entails a heightened degree of interaction between the two participants, requiring delicate coordination in both pose and position. To support this task, we first build a large-scale and diverse duet interactive dance dataset, DD100, by recording about 117 minutes of professional dancers' performances. To address the challenges inherent in this task, we propose a GPT-based model, Duolando, which autoregressively predicts the subsequent tokenized motion conditioned on the coordinated information of the music, the leader's and the follower's movements. To further enhance the GPT's capabilities of generating stable results on unseen conditions (music and leader motions), we devise an off-policy reinforcement learning strategy that allows the model to explore viable trajectories from out-of-distribution samplings, guided by human-defined rewards. Based on the collected dataset and proposed method, we establish a benchmark with several carefully designed metrics.

Pretrained robot policies offer strong manipulation skills but are typically limited to single-agent settings, where a robot acts in isolation. In this work, we study how to adapt pretrained single-agent diffusion policies to multi-agent settings using minimal collaborative data, co-optimizing for two key objectives: high coordination performance and single-agent skill retention. To this end, we introduce ALTER, an adaptation method for coordination on demand: the adapted policy coordinates with other robots when deployed in a team while remaining capable of acting independently when operating alone. Execution is decentralized: each robot acts only on its own visual observations, without explicit inter-agent communication. Our method trains a coordination head that predicts a residual denoiser to transform single-agent behavior into coordinated multi-agent behavior when necessary while also preserving single-agent capabilities. To preserve single-agent capabilities, we augment a small number of collaborative demonstrations with self-distilled data generated by the base policy during training of the residual denoiser. In simulation, ALTER achieves higher coordination success over our baselines while retaining much higher source-skill retention. In our hardware experiments, we find similar trends where ALTER better co-optimizes for coordination success and single-agent skill retention than the baselines.

One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including Monte Carlo, molecular dynamics, and metadynamics, enabling the efficient exploration of complex potential- and free-energy landscapes, including rare events. These capabilities are combined with a broad hierarchy of energy and force evaluation methods, ranging from classical and machine-learned interaction potentials and mixed quantum-classical multiscale and semiempirical schemes, to highly accurate quantum-mechanical electronic-structure approaches. At the heart of the latter lies the Gaussian and plane-wave framework, along with its augmented all-electron generalization, which have been described in detail in our previous code review [T. D. Kühne et al., J. Chem. Phys. 152, 194103 (2020)]. Building on this foundation, the present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response. Particular emphasis is placed on the coupling between static response calculations and nuclear motion: spectra may be evaluated at optimized structures, averaged over thermally sampled configurations, obtained from time-correlation functions along ab-initio or path integral molecular trajectories, or followed in real time together with electronic and nuclear dynamics. The same modular structure also enables equilibrium and biased transport simulations, from Kubo-type linear response to open-boundary approaches under external potentials, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Molecular 3D structures underpin simulations of thermodynamics, kinetics, crystallization, and nucleation, making their accurate prediction central to drug discovery and materials design. However, molecular geometry can change dramatically across environments. Existing models either ignore environmental effects or train separate models for each environment. We hypothesize that transfer learning across contexts is possible for conformer generation and that a general model will perform better when training data are limited, as in ligand binding and crystallization. We introduce EVA-Flow, a unified framework for environment-aware molecular conformation generation that learns shared chemical structure and adapts it through environment-conditioned generative modeling. Across vacuum, protein-ligand docking, solvation, and crystal packing, pretraining and cross-environment finetuning provide their largest gains in the three data-scarce settings. Evaluation against multiple reference conformations shows that EVA-Flow covers a broad range of solvation conformations. Analyses of molecules shared across environments support its ability to generate different conformations for the same molecule in different environments.

Multiple agents may often conflict in an organization: for example, one coding agent changes an interface in a repository, but another continues to develop on the old version where existing tests become stale. A conversation can resolve the episode, but when the participants change, what makes the lesson continue to govern the team? We introduce Relic, which turns recurring collaboration failures into organization-owned, executable protocols. Members reflect on visible work, propose rules, and govern their adoption. Adopted protocols bind triggers, responsibilities, required evidence, and execution consequences to the runtime, while remaining open to revision and retirement. In one traced case, repeated integration friction produces an interface-review rule that governs later pull requests and is revised as work continues. Across 360 controlled runs over ten software workloads and three models, Relic raises complete-contract delivery from 14.06% to 19.76% (+5.71 percentage points) over a matched structured team without the protocol lifecycle, improving all four verified production endpoints in every model stratum. Under fresh-member transfer, behavioral correctness is 25.4% with no inherited protocol, 34.6% with the same rules provided as readable text, and 41.2% with executable bindings, a +6.5-point advantage over text alone. On the full CooperBench benchmark, after excluding broken benchmark pairs, Relic achieves 367/477 (76.9%), establishing the best reported result among peer-structured systems. On the fixed 48-pair same-model subset, Relic also exceeds Solo (29/48 vs. 26/48), reversing the coordination loss exhibited by the official peer baseline. Together, these results show how collaboration experience can become persistent organizational state that remains useful beyond the members who created it.

Supramolecular chemistry, which includes the study of non-covalent host-guest assemblies, has advanced various applications. However, designing host-guest systems remains time-consuming, requiring days of dry-lab verification per candidate pair. Although LLMs have emerged as a fast alternative with strong performance on molecular binding tasks, no benchmark currently systematically evaluates LLMs for host-guest reasoning across fundamental supramolecular chemistry tasks, e.g., binding affinity prediction. To this end, we collaborate with domain experts to release the first Supramolecular Benchmark, called SupraBench, to evaluate LLMs in chemistry reasoning. Specifically, we design four fundamental tasks, i.e., binding affinity prediction, top-binder selection, solvent identification, and host-guest description, plus an auxiliary vision-based task for molecular identification. We also release SupraPMC, a curated 16M-token corpus of Supramolecular chemistry articles distilled from Europe PMC, to support the adaptation to the supramolecular domain. We benchmark a broad range of open and proprietary LLMs and find that LLMs leave substantial headroom across all tasks. Domain adaptation pretraining over SupraPMC transfers cleanly to in-distribution regression but trades off against strict letter-format output. Moreover, the difficulty profile differs sharply across task families, revealing distinct failure modes that indicate specific gaps in current supramolecular chemistry reasoning. Our source codes and benchmark datasets are available at https://github.com/Tianyi-Billy-Ma/SupraBench.

Common-pool resource governance requires users to cooperate and avoid overexploitation, but defection and free-riding often undermine cooperation. We model a human-environmental system that integrates dynamics of resource and users' strategies. The resource follows a logistic function that depends on natural growth rate, carrying capacity, and extraction rates of cooperators and defectors. The users' strategies evolve according to different processes that capture effects of payoff, resource, and noise. We analyze the feedback between resource availability and strategic adaptation, and explores the conditions for the emergence and maintenance of cooperation. We find different processes lead to different regimes of equilibrium solutions and resource levels depending on the parameter configuration and initial conditions. We also show that some processes can enhance the sustainability of the resource by making the users more responsive to the resource scarcity. The paper advances the understanding of human-environmental system and offers insights for resource governance policies and interventions.

Grounding 3D object affordance seeks to locate objects' ''action possibilities'' regions in the 3D space, which serves as a link between perception and operation for embodied agents. Existing studies primarily focus on connecting visual affordances with geometry structures, e.g. relying on annotations to declare interactive regions of interest on the object and establishing a mapping between the regions and affordances. However, the essence of learning object affordance is to understand how to use it, and the manner that detaches interactions is limited in generalization. Normally, humans possess the ability to perceive object affordances in the physical world through demonstration images or videos. Motivated by this, we introduce a novel task setting: grounding 3D object affordance from 2D interactions in images, which faces the challenge of anticipating affordance through interactions of different sources. To address this problem, we devise a novel Interaction-driven 3D Affordance Grounding Network (IAG), which aligns the region feature of objects from different sources and models the interactive contexts for 3D object affordance grounding. Besides, we collect a Point-Image Affordance Dataset (PIAD) to support the proposed task. Comprehensive experiments on PIAD demonstrate the reliability of the proposed task and the superiority of our method. The project is available at https://github.com/yyvhang/IAGNet.

Animal collectives navigate cluttered environments through local coordination, yet robot swarms still struggle to reproduce this capability in the physical world. End-to-end learning offers a route to such coordination, but scaling it to embodied swarms remains difficult: standard sampling-based reinforcement learning becomes inefficient when visual perception, dense robot-robot interaction, and contact-rich locomotion must be learned together. Here we show that asymmetric physics enables efficient end-to-end learning of vision-based, decentralized control in large swarms of quadrupedal robots. During training, quadrupeds interact in shared environments, where a high-fidelity, non-differentiable simulator generates realistic motion and contact dynamics, and differentiable surrogate models provide gradients for navigation and locomotion policies. This separation enables up to 512 quadrupeds to learn coordinated navigation policies in obstacle-rich environments. At deployment, each robot acts from a single forward-facing depth camera, without explicit communication, centralized planning, or global maps. The policies generalize across forests, bridges, enclosures, narrow passages, and mazes, and zero-shot transfer to six physical quadrupeds across five real-world scenarios. The resulting swarms exhibit predictive avoidance, right-side yielding, pausing before bottlenecks, and wall following, showing that asymmetric physics enables efficient training of scalable decentralized control policies for quadrupedal robot swarms.

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally activated events within the harmonic approximation of transition state theory. When combined directly with electronic structure calculations, the number of energy and atomic force evaluations needed for convergence is a primary issue. Here, we describe an efficient implementation of Gaussian process regression (GPR) acceleration of the minimum mode following method where a dimer is used to estimate the lowest eigenmode of the Hessian. A surrogate energy surface is constructed and updated after each electronic structure calculation. The method is applied to a test set of 500 molecular reactions previously generated by Hermez and coworkers [J. Chem. Theory Comput. 18, 6974 (2022)]. An order of magnitude reduction in the number of electronic structure calculations needed to reach the saddle point configurations is obtained by using the GPR compared to the dimer method. Despite the wide range in stiffness of the molecular degrees of freedom, the calculations are carried out using Cartesian coordinates and are found to require similar number of electronic structure calculations as an elaborate internal coordinate method implemented in the Sella software package. The present implementation of the GPR surrogate model in C++ is efficient enough for the wall time of the saddle point searches to be reduced in 3 out of 4 cases even though the calculations are carried out at a low Hartree-Fock level.

Multi-agent systems (MAS) require both effective coordination and specialized task execution. Existing prompt optimization approaches typically couple these functions within agent-specific prompts. We introduce Coordinator-Executor Prompt Optimization (CEPO), a general framework for improving prompt optimization in MAS. CEPO separates system-level coordination from agent-level execution through a shared coordinator prompt and agent-specific executor prompts, and guides their updates according to their respective roles. This structure allows shared coordination rules to be refined consistently across agents while keeping execution instructions separately adjustable. CEPO provides the prompt structure and optimization guidance, while existing prompt optimizers perform the underlying search. Extensive experiments spanning 11 benchmarks across four domains demonstrate that applying CEPO to four existing prompt optimizers consistently improves their performance. Ablations and qualitative analyses support the proposed design, while controlled studies on a document-understanding MAS further demonstrate improved optimization budget efficiency and performance scaling with the number of agents.

We present OAKINK2, a dataset of bimanual object manipulation tasks for complex daily activities. In pursuit of constructing the complex tasks into a structured representation, OAKINK2 introduces three level of abstraction to organize the manipulation tasks: Affordance, Primitive Task, and Complex Task. OAKINK2 features on an object-centric perspective for decoding the complex tasks, treating them as a sequence of object affordance fulfillment. The first level, Affordance, outlines the functionalities that objects in the scene can afford, the second level, Primitive Task, describes the minimal interaction units that humans interact with the object to achieve its affordance, and the third level, Complex Task, illustrates how Primitive Tasks are composed and interdependent. OAKINK2 dataset provides multi-view image streams and precise pose annotations for the human body, hands and various interacting objects. This extensive collection supports applications such as interaction reconstruction and motion synthesis. Based on the 3-level abstraction of OAKINK2, we explore a task-oriented framework for Complex Task Completion (CTC). CTC aims to generate a sequence of bimanual manipulation to achieve task objectives. Within the CTC framework, we employ Large Language Models (LLMs) to decompose the complex task objectives into sequences of Primitive Tasks and have developed a Motion Fulfillment Model that generates bimanual hand motion for each Primitive Task. OAKINK2 datasets and models are available at https://oakink.net/v2.

How human interact with objects depends on the functional roles of the target objects, which introduces the problem of affordance-aware hand-object interaction. It requires a large number of human demonstrations for the learning and understanding of plausible and appropriate hand-object interactions. In this work, we present AffordPose, a large-scale dataset of hand-object interactions with affordance-driven hand pose. We first annotate the specific part-level affordance labels for each object, e.g. twist, pull, handle-grasp, etc, instead of the general intents such as use or handover, to indicate the purpose and guide the localization of the hand-object interactions. The fine-grained hand-object interactions reveal the influence of hand-centered affordances on the detailed arrangement of the hand poses, yet also exhibit a certain degree of diversity. We collect a total of 26.7K hand-object interactions, each including the 3D object shape, the part-level affordance label, and the manually adjusted hand poses. The comprehensive data analysis shows the common characteristics and diversity of hand-object interactions per affordance via the parameter statistics and contacting computation. We also conduct experiments on the tasks of hand-object affordance understanding and affordance-oriented hand-object interaction generation, to validate the effectiveness of our dataset in learning the fine-grained hand-object interactions. Project page: https://github.com/GentlesJan/AffordPose.

Robust coordination is critical for effective decision-making in multi-agent systems, especially under partial observability. A central question in Multi-Agent Reinforcement Learning (MARL) is whether to engineer communication protocols or learn them end-to-end. We investigate this dichotomy using embodied world models. We propose and compare two communication strategies for a cooperative task-allocation problem. The first, Learned Direct Communication (LDC), learns a protocol end-to-end, with agents generating messages and actions concurrently. The second, Intention Communication, uses an engineered inductive bias: a compact, learned world model, the Imagined Trajectory Generation Module (ITGM), to simulate future states. Agents then communicate a summary of this plan. We evaluate these approaches on goal-directed interaction in a grid world, a canonical abstraction for embodied AI problems. Our experiments reveal that while emergent communication is viable in simple settings, the engineered, world model-based approach shows superior performance, sample efficiency, and scalability as complexity increases. These findings advocate for integrating structured, predictive models into MARL agents to enable active, goal-driven coordination.

Protein-molecule virtual screening is increasingly cast as a problem of representation learning in a shared embedding space. Existing methods rely on dense holistic alignment, entangling invariant binding determinants with nuisance correlations and limiting transfer to new targets. It has been noted that binding in protein-molecule systems involves sparse cross-modality interactions: binding is governed by a small contact interface and a few decisive local interactions (e.g., hydrogen bonds, hydrophobic contacts, and salt bridges) rather than the global structures of the protein and molecule. We hypothesize that uncovering and leveraging sparse interaction patterns is critical for generalization beyond the training data, as these patterns are reusable and expected to improve performance across different scenarios. In this paper, we aim to identify and leverage sparse interaction patterns, and verify our hypothesis. Since the training data contain only observed binding pairs, we formalize this prior via a V-structure causal model under Heckman-style selection, and establish three theoretical results: (i) the latent concepts of interacting proteins and molecules are not identifiable without appropriate sparsity constraints; (ii) these concepts and their sparse interactions are component-wise identifiable under structural sparsity conditions; and (iii) a low-rank relaxation of these conditions yields subspace identifiability of the concepts and interactions. Inspired by these principles, we propose CausalBind with three implementation variants. Extensive experiments on DUD-E and LIT-PCBA benchmarks show that all variants consistently outperform strong retrieval baselines, with the largest gains on LIT-PCBA early enrichment, and further generalize to target- and scaffold-level out-of-distribution splits. Code is available at https://github.com/lokali/CausalBind.

Dexterous manipulation poses a challenging high-dimensional optimization problem, as useful behaviors require coordinated motion across many hand joints. In reinforcement learning (RL) and sampling-based trajectory optimization, exploration commonly relies on independent robot joint perturbations, making coordinated behaviors difficult to discover. Prior work reduces this search space for grasp learning using low-dimensional spaces of coordinated joint motions learned from human hand data, but this restricts the expressivity required for general manipulation. Some combine learned and joint-space actions to restore expressivity, but this increases dimensionality and introduces redundancy. We study these effects across diverse manipulation settings, varying action dimensionality, exploration strategy, and the source of human data. Our experiments suggest that human-motion priors are most effective when used to structure exploration rather than change the action representation. Motivated by this finding, we propose EigenDEXplore, which induces correlated exploration by adding perturbations along human-derived eigenvectors to independent joint-space noise, leaving the action space unchanged. Across multiple dexterous hands, EigenDEXplore consistently outperforms joint-space and learned action-space baselines in grasping, in-hand reorientation, and contact-rich manipulation. These gains span unstructured and reference-guided RL, trajectory optimization, and sim-to-real deployment, and are largest in settings with less reward shaping and curriculum design.

We present a differentiable optimization framework for multi-agent coordination. An input is decomposed into overlapping local views, each processed by an agent that solves a convex subproblem parameterized by a neural encoder. Agents coordinate through the Alternating Direction Method of Multipliers (ADMM) with inter-agent constraints specified by a cellular sheaf. The sheaf specifies which aspects of neighboring solutions must agree, allowing for heterogeneous notions of global consensus. Backpropagating through the unrolled optimization jointly trains all components of the multi-agent system. We evaluate on maze pathfinding, image classification, and Sudoku, where agents with individually insufficient local views learn to coordinate to produce correct global outputs. On MNIST, the local-view decomposition yields improved robustness to distribution shifts relative to a standard CNN. On Sudoku, the optimization-derived structure yields markedly higher solve rates than parameter-matched MPNN baselines. Finally, the ADMM structure exposes distinct primal, consensus, and dual state variables, opening the coordination dynamics to direct analysis and intervention -- a property unavailable in standard message-passing architectures.

Recent work by Baratin et al. (2021) sheds light on an intriguing pattern that occurs during the training of deep neural networks: some layers align much more with data compared to other layers (where the alignment is defined as the euclidean product of the tangent features matrix and the data labels matrix). The curve of the alignment as a function of layer index (generally) exhibits an ascent-descent pattern where the maximum is reached for some hidden layer. In this work, we provide the first explanation for this phenomenon. We introduce the Equilibrium Hypothesis which connects this alignment pattern to signal propagation in deep neural networks. Our experiments demonstrate an excellent match with the theoretical predictions.

We present Free energy Estimators with Adaptive Transport (FEAT), a novel framework for free energy estimation -- a critical challenge across scientific domains. FEAT leverages learned transports implemented via stochastic interpolants and provides consistent, minimum-variance estimators based on escorted Jarzynski equality and controlled Crooks theorem, alongside variational upper and lower bounds on free energy differences. Unifying equilibrium and non-equilibrium methods under a single theoretical framework, FEAT establishes a principled foundation for neural free energy calculations. Experimental validation on toy examples, molecular simulations, and quantum field theory demonstrates improvements over existing learning-based methods.

Can multi-agent communication pressure extract discrete, compositional representations of invisible physical properties from frozen video features? We show that agents communicating through a Gumbel-Softmax bottleneck with iterated learning develop positionally disentangled protocols for latent properties (elasticity, friction, mass ratio) without property labels or supervision on message structure. With 4 agents, 100% of 80 seeds converge to near-perfect compositionality (PosDis=0.999, holdout 98.3%). Controls confirm multi-agent structure -- not bandwidth or temporal coverage -- drives this effect. Causal intervention shows surgical property disruption (~15% drop on targeted property, <3% on others). A controlled backbone comparison reveals that the perceptual prior determines what is communicable: DINOv2 dominates on spatially-visible ramp physics (98.3% vs 95.1%), while V-JEPA 2 dominates on dynamics-only collision physics (87.4% vs 77.7%, d=2.74). Scale-matched (d=3.37) and frame-matched (d=6.53) controls attribute this gap entirely to video-native pretraining. The frozen protocol supports action-conditioned planning (91.5%) with counterfactual velocity reasoning (r=0.780). Validation on Physics 101 real camera footage confirms 85.6% mass-comparison accuracy on unseen objects, temporal dynamics contributing +11.2% beyond static appearance, agent-scaling compositionality replicating at 90% for 4 agents, and causal intervention extending to real video (d=1.87, p=0.022).

Modern materials science has historically been founded on combining restricted subsets of the periodic table, favoring high-purity, few-element systems. However, the demands of an emerging circular economy, together with the need to understand materials behavior under planetary and industrial extremes, increasingly require mastering Mendeleev materials - chemically and structurally complex systems that span large portions of the periodic table. In these regimes, current universal machine-learning interatomic potentials often fail, largely due to systematic gaps in traditional training datasets that heavily emphasize low-energy, near-equilibrium structures. We address this limitation by introducing a chemistry-agnostic, information-entropy-maximization protocol for data generation. By decoupling structural sampling from thermodynamic bias, our approach provides a robust physical prior for atomic interactions across the entire periodic table, including regimes far from equilibrium and under extreme conditions. Training a Graph Atomic Cluster Expansion (GRACE) model on the resulting statistically maximized entropy (SMAX) dataset yields markedly improved robustness across a range of stringent benchmarks. These include large-strain phase transformations in tin, defect evolution in tungsten-based alloys, and catalytic reaction barrier prediction. More broadly, our approach establishes a scalable and principled methodology for navigating the vast chemical and configurational space relevant to future materials design. It enables a paradigm of discovery by simulation in which unbiased sampling protocols autonomously resolve emergent structures in multi-elemental mixtures-such as systems containing the nine most abundant elements in the Earth's crust-without reliance on a priori chemical assumptions.

People are increasingly delegating tasks to AI agents, and those agents are increasingly encountering other people's agents over shared resources such as a codebase, a calendar, or a budget. When each agent acts for a different user with different goals, coordination often fails, and the group ends up worse off than if a single agent had acted for everyone. We study this multi-user, multi-agent setting across five frontier models and 77 scenarios in four environments: an API key environment in which agents share a compute budget, a clinic in which they share a calendar, a personal assistant environment in which they share a group order or booking, and a merge queue in which they share a release cutoff. In each scenario, we compare a single agent that serves every user (a coordinator) to a team in which each agent serves one user, with and without a communication channel between the agents. Teams deliver worse group outcomes than the coordinator in every environment: without a channel, they completely collapse in two environments, and even with one, coordination overhead creates substantial gaps. For example, in the personal assistant environment, the coordinator fulfills a targeted user request about twice as often as teams. We identify distinct behaviors associated with this poor group-level performance, including stalling as teams grow, overriding each other's actions, and fabricating claims. We find effective but environment-specific mitigations, such as a team lead, explicit procedural instructions, and a platform check that makes an agent read its peers' messages before committing. We will release the API key, clinic, and personal assistant environments as MAMUBench, comprising 74 scenarios for evaluating multi-user, multi-agent coordination.

Large language models (LLMs) are increasingly deployed in teams, yet existing coordination approaches often occupy two extremes. Highly structured methods rely on fixed roles, pipelines, or task decompositions assigned a priori. In contrast, fully unstructured teams enable adaptability and exploration but suffer from inefficiencies such as error propagation, inter-agent conflicts, and wasted resources (measured in time, tokens, or file operations). We introduce Language Agent Teams for Task Evolution (LATTE), a framework for coordinating LLM teams inspired by distributed systems, where processors must operate under partial observability and communication constraints. In LATTE, a team of agents collaboratively construct and maintain a shared, evolving coordination graph which encodes sub-task dependencies, individual agent assignment, and the current state of sub-task progress. This protocol maintains consistency while empowering agents to dynamically allocate work, adapt coordination, and discover new tasks. Across multiple collaborative tasks and a variety of base models, we demonstrate how LATTE reduces token usage, wall-clock time, communication, and coordination failures (e.g. file conflicts and redundant outputs) while matching or exceeding the accuracy of standard designs including MetaGPT, decentralized teams, top-down Leader-Worker hierarchies, and static decompositions.

Computer use agents (CUAs) today are primarily deployed as single serial agents. This setup is suboptimal for complex long-horizon tasks that benefit from task decomposition, parallel execution, and consistent re-planning based on new information. In this paper, we argue that we should instead move towards evaluating and building multi-agent computer use (MACU) systems. These systems, which emphasize planning and parallel execution, alleviate many of the shortcomings of single-agent CUAs. We propose a general multi-agent setup in which a manager model decomposes computer use tasks as a directed acyclic graph (DAG), encoding relevant dependencies and goals for subagents. At each iteration, the manager dispatches parallel CUA subagents to carry out nodes on the ready frontier of the DAG, and continuously revises the DAG (adding, canceling, or rewriting nodes) as new findings arrive from subagents. This design treats the partially observable environment of computer use as a first class challenge: information that downstream agents may not be able to re-observe are retained and passed forward through the manager and DAG structure. We demonstrate that MACU consistently improves over strong single-agent baselines by 3.4-25.5% on desktop (OSWorld) and web navigation (Online-Mind2Web, WebTailBench, Odysseys) benchmarks, exhibits more favorable test-time scaling, and solves complex long-horizon tasks where single-agent CUAs get stuck. On Odysseys, a long-horizon web navigation benchmark, MACU improves average task completion wall-clock time by {sim} 1.5 times, demonstrating its efficacy in speeding up traditionally slow CUA pipelines. Our findings highlight that multi-agent coordination is a promising axis for scaling computer use agents to work productively for longer and more effectively. We release all code and interactive visualizations at https://jykoh.com/multi-agent-computer-use.

Molecular glue degraders have emerged as a promising strategy for targeted protein degradation by inducing ternary complex formation between an E3 ubiquitin ligase and a target protein. Despite their therapeutic potential, computational design of molecular glues remains largely unexplored. Unlike conventional structure-based drug design, molecular glue design is governed by the unknown protein-protein interface and requires the simultaneous modeling of ligand generation, protein-protein docking, and ternary complex assembly. In this work, we formulate molecular glue design as a ternary complex generation problem and propose a biology-inspired generative framework, TriGlue. Motivated by the mechanism of molecular glue action, we decompose ternary complex generation into two coupled stages: interface estimation and interface-conditioned complex generation. First, we develop an SE(3)-equivariant interface estimation module that predicts a geometrically constrained protein-protein interface from unbound monomer structures. Second, we introduce an interface-conditioned ternary flow matching network that jointly generates the molecular glue and predicts the rigid-body transformation required to assemble the ternary complex. Extensive experiments demonstrate that TriGlue generates chemically valid molecules and produces plausible ternary complexes, which highlight the potential of biology-inspired generative modeling for accelerating molecular glue discovery. Our code is available at https://github.com/yuliangyan0807/molecular-glue-design.

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of reaction templates, which are very computationally expensive and also suffer from the problem of coverage. In this paper, we propose a novel template-free approach called G2Gs by transforming a target molecular graph into a set of reactant molecular graphs. G2Gs first splits the target molecular graph into a set of synthons by identifying the reaction centers, and then translates the synthons to the final reactant graphs via a variational graph translation framework. Experimental results show that G2Gs significantly outperforms existing template-free approaches by up to 63% in terms of the top-1 accuracy and achieves a performance close to that of state-of-the-art template based approaches, but does not require domain knowledge and is much more scalable.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-products of the reactions. AIMS-EREA uses all available resources -- Predictive and Analytical AI on large collection of chemical databases along with automated intelligent assimilation of deep materials knowledge from previously published research works through Generative AI. We demonstrate use of our own novel framework with an example, how this framework can be successfully applied to achieve desired success in development of thermoelectric material for waste heat conversion.

Accelerating material discovery holds the potential to greatly help mitigate the climate crisis. Discovering new solid-state materials such as electrocatalysts, super-ionic conductors or photovoltaic materials can have a crucial impact, for instance, in improving the efficiency of renewable energy production and storage. In this paper, we introduce Crystal-GFN, a generative model of crystal structures that sequentially samples structural properties of crystalline materials, namely the space group, composition and lattice parameters. This domain-inspired approach enables the flexible incorporation of physical and structural hard constraints, as well as the use of any available predictive model of a desired physicochemical property as an objective function. To design stable materials, one must target the candidates with the lowest formation energy. Here, we use as objective the formation energy per atom of a crystal structure predicted by a new proxy machine learning model trained on MatBench. The results demonstrate that Crystal-GFN is able to sample highly diverse crystals with low (median -3.1 eV/atom) predicted formation energy.

Facilitating an entity's interaction with objects requires accurately identifying parts that afford specific actions. Weakly supervised affordance grounding (WSAG) seeks to imitate human learning from third-person demonstrations, where humans intuitively grasp functional parts without needing pixel-level annotations. To achieve this, grounding is typically learned using a shared classifier across images from different perspectives, along with distillation strategies incorporating part discovery process. However, since affordance-relevant parts are not always easily distinguishable, models primarily rely on classification, often focusing on common class-specific patterns that are unrelated to affordance. To address this limitation, we move beyond isolated part-level learning by introducing selective prototypical and pixel contrastive objectives that adaptively learn affordance-relevant cues at both the part and object levels, depending on the granularity of the available information. Initially, we find the action-associated objects in both egocentric (object-focused) and exocentric (third-person example) images by leveraging CLIP. Then, by cross-referencing the discovered objects of complementary views, we excavate the precise part-level affordance clues in each perspective. By consistently learning to distinguish affordance-relevant regions from affordance-irrelevant background context, our approach effectively shifts activation from irrelevant areas toward meaningful affordance cues. Experimental results demonstrate the effectiveness of our method. Codes are available at github.com/hynnsk/SelectiveCL.

Understanding how lower-limb muscle groups coordinate is important for studying movement impairment, rehabilitation, and physical performance. Reproducible analysis of this coordination requires multimodal recordings that relate local muscle-related signals with body-level kinematics. Complementing neural-level electrical activation captured by EMG, AMG provides a valuable mechanical approach to monitoring muscle activity. Here, we introduce a synchronized, multimodal dataset for healthy-adult lower-limb activities. For data collection on the left leg, 16 triaxial accelerometers were evenly divided into four muscle-site clusters for AMG recording, complemented by four surface EMG channels. A 15-marker optical motion-capture (MoCap) system captured lower-body kinematics, with the resulting marker trajectories used to compute bilateral knee and ankle joint angles. Our dataset contains 1,918 trials from 30 subjects across 16 task conditions. We benchmark the dataset by estimating four joint angles from 300 ms windows of the 5-100 Hz band-pass-filtered AMG data and assess matched EMG features in a separate modality ablation. In the primary cross subject benchmark, the four reference models achieved mean absolute errors of 8.840^circ-9.591^circ. The benchmark and ablation results characterize performance across subjects, tasks, and joint angles and examine the effects of sensor configuration, modality, the number of training subjects, and frequency representation. The release includes documented timing definitions, processed data, and reproducible benchmark resources. https://dongxutang918-afk.github.io/SAME-Limb/

General-purpose robots must infer what a new task requires and translate that understanding into appropriate physical action. In-context learning (ICL) for robots supports this process by using demonstrations and interaction to direct existing competence with neural parameters held fixed during deployment. We organize this literature review around the interfaces connecting contextual evidence to execution, distinguishing four families: context-conditioned policies, geometric demonstration transfer, world-model-based control, and skill- and agent-based execution. Comparing these interfaces clarifies their transfer assumptions and the roles of training, correspondence, and memory in making context useful. Across manipulation and navigation, we examine how these mechanisms preserve taught requirements as objects, environments, and execution conditions change. This analysis links method design to evaluation practices that distinguish responsiveness to teaching, physical transfer, and benefits from retained experience. The resulting agenda connects compositional task acquisition and faithful transfer with physical recursive self-improvement, in which experience improves the ability to learn subsequent tasks.

Collective motion in fish schools exemplifies emergent self-organization in active matter systems, yet computational tools for simulating and analyzing these dynamics remain fragmented across research groups. We present dewi-kadita, an open-source Python library implementing the three-dimensional Couzin zone-based model with comprehensive entropy diagnostics tailored for marine collective behavior research. The library introduces seven information-theoretic metrics -- school cohesion entropy, polarization entropy, depth stratification entropy, angular momentum entropy, nearest-neighbor entropy, velocity correlation entropy, and school shape entropy -- that characterize distinct organizational features inaccessible to classical order parameters. These metrics combine into an Oceanic Schooling Index (OSI) providing a single scalar measure of collective disorder. Validation across four canonical configurations (swarm, torus, dynamic parallel, highly parallel) confirms correct reproduction of known phase behaviors: the swarm maintains disorder with polarization P < 0.1 and OSI approx 0.71, while the highly parallel state achieves P = 0.998 with OSI = 0.24 and velocity correlation entropy vanishing to zero. The entropy framework successfully discriminates the torus and dynamic parallel configurations that exhibit comparable order parameter magnitudes through different organizational mechanisms. Numba just-in-time (JIT) compilation accelerates pairwise interaction calculations by 10--100times, enabling simulations of 150--250 agents over 1000--2000 time steps within five minutes on standard workstation hardware. NetCDF4 output ensures interoperability with oceanographic analysis tools. The library addresses the need for standardized, reproducible infrastructure in collective behavior modeling analogous to established molecular dynamics codes.

In this work, our goal is to train agents that can coordinate with seen, unseen as well as human partners in a multi-agent communication environment involving natural language. Previous work using a single set of agents has shown great progress in generalizing to known partners, however it struggles when coordinating with unfamiliar agents. To mitigate that, recent work explored the use of population-based approaches, where multiple agents interact with each other with the goal of learning more generic protocols. These methods, while able to result in good coordination between unseen partners, still only achieve so in cases of simple languages, thus failing to adapt to human partners using natural language. We attribute this to the use of static populations and instead propose a dynamic population-based meta-learning approach that builds such a population in an iterative manner. We perform a holistic evaluation of our method on two different referential games, and show that our agents outperform all prior work when communicating with seen partners and humans. Furthermore, we analyze the natural language generation skills of our agents, where we find that our agents also outperform strong baselines. Finally, we test the robustness of our agents when communicating with out-of-population agents and carefully test the importance of each component of our method through ablation studies.

This paper presents a safety-critical approach to the coordination of robots in dynamic environments. To this end, we leverage control barrier functions (CBFs) with the forward reachable set to guarantee the safe coordination of the robots while preserving a desired trajectory via a layered controller. The top-level planner generates a safety-ensured trajectory for each agent, accounting for the dynamic constraints in the environment. This planner leverages high-order CBFs based on the forward reachable set to ensure safety-critical coordination control, i.e., guarantee the safe coordination of the robots during locomotion. The middle-level trajectory planner employs single rigid body (SRB) dynamics to generate optimal ground reaction forces (GRFs) to track the safety-ensured trajectories from the top-level planner. The whole-body motions to adhere to the optimal GRFs while ensuring the friction cone condition at the end of each stance leg are generated from the low-level controller. The effectiveness of the approach is demonstrated through simulation and hardware experiments.

Agent-native social platforms such as Moltbook are rapidly emerging, yet they inherit and amplify classical influence and abuse attacks, where coordinated agents strategically comment and upvote to manipulate visibility and propagate narratives across communities. However, rigorous measurement and learning-based monitoring remain constrained by the absence of longitudinal, graph-native datasets for agentic social networks that jointly capture heterogeneous interactions, temporal drift, and visibility signals needed to connect coordination behavior to downstream exposure. We introduce MoltGraph as a realistic longitudinal agentic social-network graph dataset for studying how agents behave, coordinate, and evolve in the wild, enabling reproducible measurement on emerging multi-agent social ecosystems. Using MoltGraph, we provide the first graph-centric characterization of Moltbook as a dynamic network: (i) heavy-tailed connectivity with power-law exponents in the range alpha in [1.86, 2.72], (ii) accelerating hub formation and attention centralization where the top 1% agents account for 29.00% of engagements, (iii) bursty, short-lived coordination episodes, 98.33% last under 24 hours, and (iv) measurable exposure effects across submolts. In matched analyses, posts receiving coordinated engagement exhibit 506.35% higher early interaction rates (within H=5 days) and 242.63% higher downstream exposure in feeds than non-coordinated controls.

Action chunking --- the practice of predicting a sequence of actions and executing a prefix open-loop --- has emerged as a key enabler of recent progress in imitation learning for robotic manipulation. However, executing long open-loop prefixes reduces reactivity, limiting policies' ability to correct for errors. Further, the mechanisms underlying these performance benefits remain poorly understood: prior works cite mitigating compounding errors, absorbing inference latency, or smoothing motions, but provide limited controlled evidence or guidance for preserving reactivity. In this work, we argue that long open-loop execution primarily helps short-context policies imitate "non-Markovian demonstrations". Across four simulation and two real-world tasks, we show that expert non-Markovianity strongly shapes the relationship between task success and open-loop execution horizon. Further, we investigate the impact of compounding errors --- the prevailing explanation for long open-loop execution in prior work --- and find that while they matter, expert non-Markovianity has a much stronger impact in our experimental setting. Finally, we show that when policies are provided with a sufficiently long context, open-loop execution is no longer beneficial and the most reactive, closed-loop policies perform best. While imitation learning has seen great success using long open-loop execution, our findings motivate long-context, reactive policies as a more principled and performant paradigm.

AI safety has a missing layer. Interpretability, formal methods, security engineering, evaluation methodology, and reinforcement-learning safety each produce substantial work, but the resulting artifacts do not compose into deployable oversight: every team fielding an agentic system builds its own audit schema, policy dialect, monitoring stack, and escalation path, mostly reinventions of patterns understood elsewhere. We diagnose this as a coordination gap, not a research gap, and propose a two-axis taxonomy: five technical layers (Legibility, Specification, Mediation, Evaluation, Escalation) crossed with six concerns spanning alignment, robustness, adversarial defense, security, governance, and accountability, populating the resulting 5x6 matrix with existing work. Layer 2 (Specification), where humans translate intent into machine-checkable artifacts, is the connective tissue every layer depends on, yet it lacks four marks of a mature engineering discipline: shared vocabulary, design principles, composability standards, and governance practices. We propose six design principles for Layer 2, from elicitability and composability to adversary-awareness, traceability, and governability, made concrete through worked examples and a reference architecture turning specifications into runtime enforcement, evaluation, and escalation. Existing systems such as Cedar, Constitutional AI, and Open Policy Agent each address a fragment of Layer 2 well and the matrix poorly; treating them as fragments of one shared layer makes composition tractable. As evidence, we introduce CARMA, a Layer 2 prototype for autonomous ETL agents in which one specification drives enforcement, evaluation, and escalation, with every decision traceable to a versioned specification, naming what AI oversight is missing and giving independent teams principles to build the missing pieces so they compose.

Resolving team conflicts requires not only task-specific competence, but also social intelligence to find common ground and build consensus. As AI agents increasingly collaborate on complex work, they must develop coordination capabilities to function as effective teammates. Yet we hypothesize that current agents lack these capabilities. To test this, we introduce CooperBench, a benchmark of over 600 collaborative coding tasks across 12 libraries in 4 programming languages. Each task assigns two agents different features that can be implemented independently but may conflict without proper coordination. Tasks are grounded in real open-source repositories with expert-written tests. Evaluating state-of-the-art coding agents, we observe the curse of coordination: agents achieve on average 30% lower success rates when working together compared to performing both tasks individually. This contrasts sharply with human teams, where adding teammates typically improves productivity. Our analysis reveals three key issues: (1) communication channels become jammed with vague, ill-timed, and inaccurate messages; (2) even with effective communication, agents deviate from their commitments; and (3) agents often hold incorrect expectations about others' plans and communication. Through large-scale simulation, we also observe rare but interesting emergent coordination behavior including role division, resource division, and negotiation. Our research presents a novel benchmark for collaborative coding and calls for a shift from pursuing individual agent capability to developing social intelligence.

Modifications to test-time sampling have emerged as an important extension to diffusion algorithms, with the goal of biasing the generative process to achieve a given objective without having to retrain the entire diffusion model. However, generating jointly correlated samples from multiple pre-trained diffusion models while simultaneously enforcing task-specific constraints without costly retraining has remained challenging. To this end, we propose Projected Coupled Diffusion (PCD), a novel test-time framework for constrained joint generation. PCD introduces a coupled guidance term into the generative dynamics to encourage coordination between diffusion models and incorporates a projection step at each diffusion step to enforce hard constraints. Empirically, we demonstrate the effectiveness of PCD in application scenarios of image-pair generation, object manipulation, and multi-robot motion planning. Our results show improved coupling effects and guaranteed constraint satisfaction without incurring excessive computational costs.

Reliable agentic tool use requires training data that pair diverse multi-step workflows with executable evidence that the requested outcomes were achieved. Scaling either trajectory coverage or verification alone is insufficient as new environments introduce distinct states, rules, and dependencies that must also be reflected in the success criteria. To address this challenge, we introduce Davinci-Tool, a 30B tool-use model, and Davinci-ToolData, an execution-grounded dataset designed to scale environment coverage and outcome verification together. Davinci-ToolData preserves restorable states, execution traces, outcomes, and verifiers as a unified substrate for supervision. Two complementary pipelines populate this substrate: Execution-Grounded Task Synthesis (EGTS) derives verified demonstrations from independently authored systems, and Executable Environment Synthesis (EES) synthesizes auditable environments, state-grounded tasks, and executable verifiers across single and coordinated domains. These pipelines yield 30,395 verified trajectories spanning 2,260 invoked tool names. We first train on these demonstrations with supervised fine-tuning, then reuse EES states and verifiers to compare alternative actions and construct outcome-grounded preferences for Direct Preference Optimization. Davinci-Tool improves Qwen3-Coder-30B-A3B-Instruct from 52.4 to 88.2 on τ^2-bench, from 30.4 to 62.8 on BFCL v4 multi-turn, and from 16.9 to 56.2 on MCP-Atlas, outperforming Qwen3-Coder-480B-A35B-Instruct on all three benchmarks with only 1/16 of its total parameters. Code is available at https://github.com/MassLab-SII/Davinci-Tool.

Assessing whether a molecule can be synthesised is a primary task in drug discovery. It enables computational chemists to filter for viable compounds or bias molecular generative models. The notion of synthesisability is dynamic as it evolves depending on the availability of key compounds. A common approach in drug discovery involves exploring the chemical space surrounding synthetically-accessible intermediates. This strategy improves the synthesisability of the derived molecules due to the availability of key intermediates. Existing synthesisability scoring methods such as SAScore, SCScore and RAScore, cannot condition on intermediates dynamically. Our approach, Leap, is a GPT-2 model trained on the depth, or longest linear path, of predicted synthesis routes that allows information on the availability of key intermediates to be included at inference time. We show that Leap surpasses all other scoring methods by at least 5% on AUC score when identifying synthesisable molecules, and can successfully adapt predicted scores when presented with a relevant intermediate compound.

HoloBoxing presents a simple recipe for learning humanoid boxing by building on a pretrained whole-body controller. The recipe separates reusable motor skills from task decisions: a compact planner requests future body-point targets, while the frozen controller handles joint-level execution. A learned decoder maps 32-dimensional actions to structured target windows, and measured-state imitation initializes the planner before reinforcement learning. Task learning then refines interaction behavior while reusing the decoder and controller, avoiding the need to relearn whole-body control. This combination keeps task optimization focused on a compact upper policy and supplies an initial behavior before reward-driven exploration. Starting from that available controller, the recipe accounts for about seven minutes of additional training, including reused representation fitting and a single-GPU task run. This excludes controller pretraining, data preparation, evaluation, and search. Simulated boxing experiments and component controls evaluate the resulting behavior and the roles of imitation initialization and the target representation.

Reactive dance generation (RDG), the task of generating a dance conditioned on a lead dancer's motion, holds significant promise for enhancing human-robot interaction and immersive digital entertainment. Despite progress in duet synchronization and motion-music alignment, two key challenges remain: generating fine-grained spatial interactions and ensuring long-term temporal coherence. In this work, we introduce ReactDance, a diffusion framework that operates on a novel hierarchical latent space to address these spatiotemporal challenges in RDG. First, for high-fidelity spatial expression and fine-grained control, we propose Hierarchical Finite Scalar Quantization (HFSQ). This multi-scale motion representation effectively disentangles coarse body posture from subtle limb dynamics, enabling independent and detailed control over both aspects through a layered guidance mechanism. Second, to efficiently generate long sequences with high temporal coherence, we propose Blockwise Local Context (BLC), a non-autoregressive sampling strategy. Departing from slow, frame-by-frame generation, BLC partitions the sequence into blocks and synthesizes them in parallel via periodic causal masking and positional encodings. Coherence across these blocks is ensured by a dense sliding-window training approach that enriches the representation with local temporal context. Extensive experiments show that ReactDance substantially outperforms state-of-the-art methods in motion quality, long-term coherence, and sampling efficiency. Project page: https://ripemangobox.github.io/ReactDance.

A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires [S. Sun {\it et al}., Phys. Rev. Lett. {\bf 128}, 015701 (2022)]. However, the bcc phase has been observed only near the Ag surface. Here, we explore how the bcc phase is stabilized near the surface by compressions. Our first-principles calculations for noble metals, Cu, Ag, and Au, indicate that body-centered tetragonal (bct) rather than bcc structure is preferred due to the surface effect. The bct-fcc boundary treated as a fixed boundary condition is necessary to thermodynamically stabilize the bct phase of Ag nanowire. The correlation between crystal structure and electron density-of-states is also discussed for three noble metals.

Current dexterous grasp planners primarily optimize for physical stability, focusing on whether an object can be grasped rather than how it should be grasped to support downstream functional tasks. However, conditioning grasp synthesis on specific human grasp taxonomies typically requires prohibitively expensive, object-annotated datasets. To address these limitations, we propose CoToGrasp, a novel generative framework that synthesizes diverse, stable grasps strictly conditioned on specific contact topologies. To bypass the data collection bottleneck, CoToGrasp is trained entirely in an object-agnostic manner. We introduce a feature-based canonical workspace that projects local object features into a unified gripper-centric domain, effectively decoupling the semantic functional intent from the arbitrary object geometry. By learning the intrinsic contact manifold of the gripper within this workspace, our model achieves zero-shot generalization to unseen objects at inference. Extensive evaluations on the large-scale DexGraspNet dataset demonstrate that CoToGrasp achieves state-of-the-art performance, outperforming existing taxonomy-guided planners. Finally, we demonstrate the physical viability and kinematic feasibility of our synthesized contact topologies on a physical robot platform. Code is available on our project website https://cea-list.github.io/cotograspweb/ .

Character animation in real-world scenarios necessitates a variety of constraints, such as trajectories, key-frames, interactions, etc. Existing methodologies typically treat single or a finite set of these constraint(s) as separate control tasks. They are often specialized, and the tasks they address are rarely extendable or customizable. We categorize these as solutions to the close-set motion control problem. In response to the complexity of practical motion control, we propose and attempt to solve the open-set motion control problem. This problem is characterized by an open and fully customizable set of motion control tasks. To address this, we introduce a new paradigm, programmable motion generation. In this paradigm, any given motion control task is broken down into a combination of atomic constraints. These constraints are then programmed into an error function that quantifies the degree to which a motion sequence adheres to them. We utilize a pre-trained motion generation model and optimize its latent code to minimize the error function of the generated motion. Consequently, the generated motion not only inherits the prior of the generative model but also satisfies the required constraints. Experiments show that we can generate high-quality motions when addressing a wide range of unseen tasks. These tasks encompass motion control by motion dynamics, geometric constraints, physical laws, interactions with scenes, objects or the character own body parts, etc. All of these are achieved in a unified approach, without the need for ad-hoc paired training data collection or specialized network designs. During the programming of novel tasks, we observed the emergence of new skills beyond those of the prior model. With the assistance of large language models, we also achieved automatic programming. We hope that this work will pave the way for the motion control of general AI agents.

Recent advances in generative modeling have enabled significant progress in structure-based drug design (SBDD). Existing methods typically condition molecule generation on empty binding pockets from holo complexes, overlooking informative components such as the filler (ligands and solvent). Here, we leverage low-resolution electron density (ED) derived from the filler as a physically grounded condition for de novo drug design. We consider two types of ED, calculated and cryo-EM/X-ray, obtainable from computational or experimental sources, supporting unified pre-training and experimental integration. Compared with rigid pocket representations, experimental ED naturally captures conformational flexibility and provides a more faithful description of the binding environment. Based on this, we introduce EDMolGPT, a decoder-only autoregressive framework that generates molecules from low-resolution ED point clouds. By grounding generation in physically meaningful density signals, EDMolGPT mitigates structural bias and produces molecules with 3D conformations. Evaluations on 101 biological targets verify the effectiveness. Our project page: https://jiahaochen1.github.io/EDMolGPT_Page/.

We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the presence of different levels of local H2O affects this chaining behavior and the energetics of CO2 adsorption, based on a series of ab initio calculations, giving insight into the atomic-scale environment. In particular, we predict a novel adsorbed configuration, in which H2O and CO2 intertwine to make a braided chain down the MOF pore. We then show how an existing lattice model can be adapted to incorporate the effect of water, and predict the CO2 isotherms for the various water levels, observing a sharp shift the uptake at low partial pressures. In addition to the physical further work on this and related materials.

Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many reactions. In this work, the HER capabilities of Monolayer Amorphous Carbon (MAC) were studied in comparison with crystalline carbon derivatives, such as pristine graphene (GE) and graphyne derivatives. MAC generated from melt-quench simulations revealed a diverse framework of predominantly sp2 and sp3 carbons with numerous 5-, 6-, and 7-membered rings. Density Functional Theory (DFT) calculations investigated free-energy variations in hydrogen adsorption for each material. According to Sabatier's principle, optimum activity is achieved when the Gibbs free energy (Delta GH) change approaches zero. Crystalline carbon materials possess limited active sites, with beta-graphyne showing the best Delta GH value of +0.34 eV. The adsorption study for MAC was conducted in 30 distinct local environments, where core structural properties were analyzed against varying radii. Calculations showed a Delta GH distribution for MAC ranging from -0.02 eV to +1.35 eV. To evaluate activity across the entire MAC surface, a MACE MLIP foundation model was finetuned, achieving optimal energy and force fitting of 1.67 meV/atom and 29.15 meV/A, respectively. The MLIP predicted Delta GH values from -0.91 eV to +1.70 eV, with approximately 15% of sites exhibiting values below +0.25 eV. Feature analysis revealed that 7-membered rings, curvature, and ripple height enhance HER activity. Our findings suggest that, with careful optimization of local features, MAC can be tuned to compete with noble metal catalysts.

Repeated attempts at interactive tasks uncover facts, useful operations, and failures that can inform subsequent execution. We introduce ReGE, a framework for turning this recorded experience into guidance for a fresh attempt. Its main implementation, ReGE-Syn, uses a single coach call to jointly synthesize bounded execution records and available artifacts into self-contained guidance, connecting task-specific findings with proposed actions and relevant pitfalls. A student starts from the task's initial environment state and adapts this guidance to current observations. Source generation, synthesis, and student execution use the same base model, without parameter updates or a stronger teacher. Across four benchmarks, ReGE improves accuracy by an average of 9.9 percentage points for GPT and 8.8 percentage points for Claude compared with unguided execution. On matched BrowseComp-Plus subsets, ReGE-Syn reduces guidance-construction tokens by 98.2\% on GPT and 95.5\% on Claude relative to adapted AggAgent, with observed success. Combined construction and execution tokens decrease by 15.7\% and 35.4\%, respectively, counting input plus output and excluding source generation. BrowseComp-Plus ablations further associate access to process information with fewer student steps and show that joint synthesis produces substantially shorter guidance than Direct history or Independent summaries, with observed success. These results demonstrate how agents can use their own recorded experience to improve subsequent task completion, and suggest a low-cost way to consolidate the execution records of parallel agent systems such as agent swarms.

Human dexterity is a hallmark of motor control. Our hands can rapidly synthesize new behaviors despite the complexity (multi-articular and multi-joints, with 23 joints controlled by more than 40 muscles) of musculoskeletal sensory-motor circuits. In this work, we take inspiration from how human dexterity builds on a diversity of prior experiences, instead of being acquired through a single task. Motivated by this observation, we set out to develop agents that can build upon their previous experience to quickly acquire new (previously unattainable) behaviors. Specifically, our approach leverages multi-task learning to implicitly capture task-agnostic behavioral priors (MyoDex) for human-like dexterity, using a physiologically realistic human hand model - MyoHand. We demonstrate MyoDex's effectiveness in few-shot generalization as well as positive transfer to a large repertoire of unseen dexterous manipulation tasks. Agents leveraging MyoDex can solve approximately 3x more tasks, and 4x faster in comparison to a distillation baseline. While prior work has synthesized single musculoskeletal control behaviors, MyoDex is the first generalizable manipulation prior that catalyzes the learning of dexterous physiological control across a large variety of contact-rich behaviors. We also demonstrate the effectiveness of our paradigms beyond musculoskeletal control towards the acquisition of dexterity in 24 DoF Adroit Hand. Website: https://sites.google.com/view/myodex