However, in open-ended environments lacking coordination rules, agents tend to act in self-interested ways. The central challenge in achieving coordination lies in credit assignment--fairly evaluating each agent's contribution and designing pricing mechanisms that align their heterogeneous goals. This problem is critical as LLMs increasingly participate in complex human-AI collaborations, where fair compensation and accountability rely on effective pricing mechanisms. Inspired by how human societies address similar coordination challenges (e.g., via temporary collaborations like employment or subcontracting), a cooperative workflow Shapley-Coop is proposed. ShapleyCoop integrates Shapley Chain-of-Thought--leveraging marginal contributions as a principled basis for pricing--with structured negotiation protocols for effective price matching, enabling LLM agents to coordinate through rational task-time pricing and post-task reward redistribution. This approach aligns agent incentives, fosters cooperation, and maintains autonomy. We evaluate Shapley-Coop across two multi-agent games and a software engineering simulation, demonstrating that it consistently enhances LLM agent collaboration and facilitates equitable credit assignment.

Test-time scaling (TTS) has proven effective in enhancing the reasoning capabilities of large language models (LLMs). Verification plays a key role in TTS, simultaneously influencing (1) reasoning performance and (2) compute efficiency, due to the quality and computational cost of verification. In this work, we challenge the conventional paradigms of verification, and make the first attempt toward systematically investigating the impact of verification granularity--that is, how frequently the verifier is invoked during generation, beyond verifying only the final output or individual generation steps. To this end, we introduce Variable Granularity Search (VG-Search), a unified algorithm that generalizes beam search and Best-of-N sampling via a tunable granularity parameter g. Extensive experiments with VG-Search under varying compute budgets, generator-verifier configurations, and task attributes reveal that dynamically selecting g can improve the compute efficiency and scaling behavior. Building on these findings, we propose adaptive VG-Search strategies that achieve accuracy gains of up to 3.1% over Beam Search and 3.6% over Best-of-N, while reducing FLOPs by over 52%. Our code is avaiblae at github.com/hmarkc/VG-Search.

Current LLM unlearning methods are not robust.

Novelty detection in large scientific datasets faces two key challenges: the noisy and high-dimensional nature of experimental data, and the necessity of making statistically robust statements about any observed outliers. While there is a wealth of literature on anomaly detection via dimensionality reduction, most methods do not produce outputs compatible with quantifiable claims of scientific discovery. In this work we directly address these challenges, presenting the first step towards a unified pipeline for novelty detection adapted for the rigorous statistical demands of science. We introduce AutoSciDACT (Automated Scientific Discovery with Anomalous Contrastive Testing), a general-purpose pipeline for detecting novelty in scientific data. AutoSciDACT begins by creating expressive low-dimensional data representations using a contrastive pre-training, leveraging the abundance of highquality simulated data in many scientific domains alongside expertise that can guide principled data augmentation strategies. These compact embeddings then enable an extremely sensitive machine learning-based two-sample test using the New Physics Learning Machine (NPLM) framework, which identifies and statistically quantifies deviations in observed data relative to a reference distribution (null hypothesis). We perform experiments across a range of astronomical, physical, biological, image, and synthetic datasets, demonstrating strong sensitivity to small injections of anomalous data across all domains.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Membership inference tests aim to determine whether a particular data point was included in a language model's training set. However, recent works have shown that such tests often fail under the strict definition of membership based on exact matching, and have suggested relaxing this definition to include semantic neighbors as members as well. In this work, we show that membership inference tests are still unreliable under this relaxation -- it is possible to poison the training dataset in a way that causes the test to produce incorrect predictions for a target point. We theoretically reveal a trade-off between a test's accuracy and its robustness to poisoning. We also present a concrete instantiation of this poisoning attack and empirically validate its effectiveness. Our results show that it can degrade the performance of existing tests to well below random.

SO(3)-equivariant networks are the dominant models for machine learning interatomic potentials (MLIPs). The key operation of such networks is the ClebschGordan (CG) tensor product, which is computationally expensive. To accelerate the computation, we develop tensor decomposition networks (TDNs) as a class of approximately equivariant networks in which CG tensor products are replaced by low-rank tensor decompositions, such as the CANDECOMP/PARAFAC (CP) decomposition. With the CP decomposition, we prove (i) a uniform bound on the induced error of SO(3)-equivariance, and (ii) the universality of approximating any equivariant bilinear map. To further reduce the number of parameters, we propose path-weight sharing that ties all multiplicity-space weights across the O(L3)CG paths into a single shared parameter set without compromising equivariance, where L is the maximum angular degree.

Out-of-distribution (OOD) problems commonly occur when models process data with a distribution significantly deviates from the in-distribution (InD) training data. In this paper, we hypothesize that a field or potential more essential than features exists, and features are not the ultimate essence of the data but rather manifestations of them during training. With this in mind, we first treat the output of the feature extractor as charged particles and investigate their collective behavior dynamics within a self-consistent electric field. Then, to characterize the relationship between OOD problems and dynamical equations, we introduce the basin of attraction and prove that its boundary can be represented as the zero level set of a differentiable function of the potential, i.e., the spatial integral of field. We further demonstrate that: i) InD and OOD inputs can be effectively separated based on whether they are steady state solutions for specific field conditions, enabling robust OOD detection and outperforming prior methods over three benchmarks.

The rise of API-only access to state-of-the-art LLMs highlights the need for effective black-box jailbreak methods to identify model vulnerabilities in real-world settings. Without a principled objective for gradient-based optimization, most existing approaches rely on genetic algorithms, which are limited by their initialization and dependence on manually curated prompt pools. Furthermore, these methods require individual optimization for each prompt, failing to provide a comprehensive characterization of model vulnerabilities. To address this gap, we introduce VERA: Variational infErence fRamework for jAilbreaking. VERA casts black-box jailbreak prompting as a variational inference problem, training a small attacker LLM to approximate the target LLM's posterior over adversarial prompts. Once trained, the attacker can generate diverse, fluent jailbreak prompts for a target query without re-optimization. Experimental results show that VERA achieves strong performance across a range of target LLMs, highlighting the value of probabilistic inference for adversarial prompt generation.

Text-to-image diffusion models have shown an impressive ability to generate highquality images from input textual descriptions/prompts.