Daily Papers

Offline reinforcement learning (RL) aims to learn an optimal policy from pre-collected data. However, it faces challenges of distributional shift, where the learned policy may encounter unseen scenarios not covered in the offline data. Additionally, numerous applications suffer from a scarcity of labeled reward data. Relying on labeled data alone often leads to a narrow state-action distribution, further amplifying the distributional shift, and resulting in suboptimal policy learning. To address these issues, we first recognize that the volume of unlabeled data is typically substantially larger than that of labeled data. We then propose a semi-pessimistic RL method to effectively leverage abundant unlabeled data. Our approach offers several advantages. It considerably simplifies the learning process, as it seeks a lower bound of the reward function, rather than that of the Q-function or state transition function. It is highly flexible, and can be integrated with a range of model-free and model-based RL algorithms. It enjoys the guaranteed improvement when utilizing vast unlabeled data, but requires much less restrictive conditions. We compare our method with a number of alternative solutions, both analytically and numerically, and demonstrate its clear competitiveness. We further illustrate with an application to adaptive deep brain stimulation for Parkinson's disease.

Autonomous agents deployed in the real world need to be robust against adversarial attacks on sensory inputs. Robustifying agent policies requires anticipating the strongest attacks possible. We demonstrate that existing observation-space attacks on reinforcement learning agents have a common weakness: while effective, their lack of temporal consistency makes them detectable using automated means or human inspection. Detectability is undesirable to adversaries as it may trigger security escalations. We introduce perfect illusory attacks, a novel form of adversarial attack on sequential decision-makers that is both effective and provably statistically undetectable. We then propose the more versatile R-attacks, which result in observation transitions that are consistent with the state-transition function of the adversary-free environment and can be learned end-to-end. Compared to existing attacks, we empirically find R-attacks to be significantly harder to detect with automated methods, and a small study with human subjects suggests they are similarly harder to detect for humans. We propose that undetectability should be a central concern in the study of adversarial attacks on mixed-autonomy settings.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

Symbolic world modeling requires inferring and representing an environment's transitional dynamics as an executable program. Prior work has focused on largely deterministic environments with abundant interaction data, simple mechanics, and human guidance. We address a more realistic and challenging setting, learning in a complex, stochastic environment where the agent has only "one life" to explore a hostile environment without human guidance. We introduce OneLife, a framework that models world dynamics through conditionally-activated programmatic laws within a probabilistic programming framework. Each law operates through a precondition-effect structure, activating in relevant world states. This creates a dynamic computation graph that routes inference and optimization only through relevant laws, avoiding scaling challenges when all laws contribute to predictions about a complex, hierarchical state, and enabling the learning of stochastic dynamics even with sparse rule activation. To evaluate our approach under these demanding constraints, we introduce a new evaluation protocol that measures (a) state ranking, the ability to distinguish plausible future states from implausible ones, and (b) state fidelity, the ability to generate future states that closely resemble reality. We develop and evaluate our framework on Crafter-OO, our reimplementation of the Crafter environment that exposes a structured, object-oriented symbolic state and a pure transition function that operates on that state alone. OneLife can successfully learn key environment dynamics from minimal, unguided interaction, outperforming a strong baseline on 16 out of 23 scenarios tested. We also test OneLife's planning ability, with simulated rollouts successfully identifying superior strategies. Our work establishes a foundation for autonomously constructing programmatic world models of unknown, complex environments.

Transition state (TS) structures define the critical geometries and energy barriers underlying chemical reactivity, yet their fleeting nature renders them experimentally elusive and drives the reliance on costly, high-throughput density functional theory (DFT) calculations. Here, we introduce TS-GEN, a conditional flow-matching generative model that maps samples from a simple Gaussian prior directly to transition-state saddle-point geometries in a single, deterministic pass. By embedding both reactant and product conformations as conditioning information, TS-GEN learns to transport latent noise to true TS structures via an optimal-transport path, effectively replacing the iterative optimization common in nudged-elastic band or string-method algorithms. TS-GEN delivers unprecedented accuracy, achieving a root-mean-square deviation of 0.004 mathring{A} (vs. 0.103 mathring{A} for prior state-of-the-art) and a mean barrier-height error of 1.019 {rm kcal/mol} (vs. 2.864 {rm kcal/mol}), while requiring only 0.06 {rm s} GPU time per inference. Over 87% of generated TSs meet chemical-accuracy criteria (<1.58 {rm kcal/mol} error), substantially outpacing existing methods. TS-GEN also exhibits strong transferability to out-of-distribution reactions from a larger database. By uniting sub-angstrom precision, sub-second speed, and broad applicability, TS-GEN will be highly useful for high-throughput exploration of complex reaction networks, paving the way to the exploration of novel chemical reaction mechanisms.

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.

Federated reinforcement learning (FRL) has emerged as a promising paradigm for reducing the sample complexity of reinforcement learning tasks by exploiting information from different agents. However, when each agent interacts with a potentially different environment, little to nothing is known theoretically about the non-asymptotic performance of FRL algorithms. The lack of such results can be attributed to various technical challenges and their intricate interplay: Markovian sampling, linear function approximation, multiple local updates to save communication, heterogeneity in the reward functions and transition kernels of the agents' MDPs, and continuous state-action spaces. Moreover, in the on-policy setting, the behavior policies vary with time, further complicating the analysis. In response, we introduce FedSARSA, a novel federated on-policy reinforcement learning scheme, equipped with linear function approximation, to address these challenges and provide a comprehensive finite-time error analysis. Notably, we establish that FedSARSA converges to a policy that is near-optimal for all agents, with the extent of near-optimality proportional to the level of heterogeneity. Furthermore, we prove that FedSARSA leverages agent collaboration to enable linear speedups as the number of agents increases, which holds for both fixed and adaptive step-size configurations.

We analyze the state constrained inverse Stefan type parabolic free boundary problem as an optimal control problem in the Sobolev-Besov spaces framework. Boundary heat flux, density of heat sources, and free boundary are components of the control vector. Cost functional is the sum of the L_2-norm declinations of the temperature measurement at the final moment, the phase transition temperature, the final position of the free boundary, and the penalty term, taking into account the state constraint on the temperature. We prove the existence of optimal control, Frechet differentiability, and optimality condition in the Besov spaces under minimal regularity assumptions on the data. We pursue space-time discretization through finite differences and prove that the sequence of discrete optimal control problems converges to the original problem both with respect to functional and control.

We investigate the effects of the sharpness of the phase transition between hadronic matter and quark matter on various properties of neutron stars. We construct hybrid equations of state by combining a hadronic model with a quark model using a Gaussian function. This approach introduces a smooth transition characterized by two parameters: one representing the overpressure relative to the first-order phase transition point, and the other related to the range over which the hybrid region extends in baryon chemical potential. We find that the sharpness of the phase transition significantly influences the equation of state, which can deviate by several tens of MeV fm^{-3} from the one with a sharp first-order transition. The speed of sound exhibits diverse behaviors, including drastic drops, pronounced peaks, and oscillatory patterns, depending on the sharpness parameters. In terms of stellar structure, while the maximum neutron star mass remains largely unaffected by the sharpness of the phase transition, the stellar radii can vary significantly. Smoother transitions lead to a leftward shift (up to 1 km) of the mass-radius curve segment corresponding to hybrid stars. The tidal deformability decreases with smoother transitions, especially for higher-mass stars. Our results are quite general and do not qualitatively depend on the specific hadronic and quark matter models employed. In fact, the hybrid equation of state and stellar properties derived from microscopic models of quark-hadron pasta phases display the same behavior as described above.

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate system sizes. Here, we introduce a new variation of constrained DFT (CDFT), wherein the constraint corresponds to a particular transition (T), or combination of transitions, between occupied and virtual orbitals, rather than a region of the simulation space as in traditional CDFT. We compare T-CDFT with TDDFT and DeltaSCF results for the low lying excited states (S_{1} and T_{1}) of a set of gas phase acene molecules and OLED emitters, as well as with reference results from the literature. At the PBE level of theory, T-CDFT outperforms DeltaSCF for both classes of molecules, while also proving to be more robust. For the local excitations seen in the acenes, T-CDFT and TDDFT perform equally well. For the charge-transfer (CT)-like excitations seen in the OLED molecules, T-CDFT also performs well, in contrast to the severe energy underestimation seen with TDDFT. In other words, T-CDFT is equally applicable to both local excitations and CT states, providing more reliable excitation energies at a much lower computational cost than TDDFT. T-CDFT is designed for large systems and has been implemented in the linear scaling BigDFT code. It is therefore ideally suited for exploring the effects of explicit environments on excitation energies, paving the way for future simulations of excited states in complex realistic morphologies, such as those which occur in OLED materials.

We introduce CrossWKV, a novel cross-attention mechanism for the state-based RWKV-7 model, designed to enhance the expressive power of text-to-image generation. Leveraging RWKV-7's linear-complexity Weighted Key-Value (WKV) architecture, CrossWKV integrates text and image modalities in a single pass, utilizing a generalized delta rule with vector-valued gating and low-rank adaptations (LoRA) to achieve superior cross-modal alignment. Unlike Transformer-based models, CrossWKV's non-diagonal, input-dependent transition matrix enables it to represent complex functions beyond the TC^0 complexity class, including all regular languages, as demonstrated by its ability to perform state-tracking tasks like S_5 permutation modeling. Evaluated within the Diffusion in RWKV-7 (DIR-7) on datasets such as LAION-5B and ImageNet, CrossWKV achieves a Frechet Inception Distance (FID) of 2.88 and a CLIP score of 0.33 on ImageNet 256x256, matching state-of-the-art performance while offering robust generalization across diverse prompts. The model's enhanced expressivity, combined with constant memory usage and linear scaling, positions it as a powerful solution for advanced cross-modal tasks, with potential applications in high-resolution generation and dynamic state manipulation.Code at https://github.com/TorchRWKV/flash-linear-attention

Intelligent vehicle cockpits present unique challenges for API Agents, requiring coordination across tightly-coupled subsystems that exceed typical task environments' complexity. Traditional Function Calling (FC) approaches operate statelessly, requiring multiple exploratory calls to build environmental awareness before execution, leading to inefficiency and limited error recovery. We introduce VehicleWorld, the first comprehensive environment for the automotive domain, featuring 30 modules, 250 APIs, and 680 properties with fully executable implementations that provide real-time state information during agent execution. This environment enables precise evaluation of vehicle agent behaviors across diverse, challenging scenarios. Through systematic analysis, we discovered that direct state prediction outperforms function calling for environmental control. Building on this insight, we propose State-based Function Call (SFC), a novel approach that maintains explicit system state awareness and implements direct state transitions to achieve target conditions. Experimental results demonstrate that SFC significantly outperforms traditional FC approaches, achieving superior execution accuracy and reduced latency. We have made all implementation code publicly available on Github https://github.com/OpenMOSS/VehicleWorld.

One of the key capabilities of intelligent agents is the ability to discover useful skills without external supervision. However, the current unsupervised skill discovery methods are often limited to acquiring simple, easy-to-learn skills due to the lack of incentives to discover more complex, challenging behaviors. We introduce a novel unsupervised skill discovery method, Controllability-aware Skill Discovery (CSD), which actively seeks complex, hard-to-control skills without supervision. The key component of CSD is a controllability-aware distance function, which assigns larger values to state transitions that are harder to achieve with the current skills. Combined with distance-maximizing skill discovery, CSD progressively learns more challenging skills over the course of training as our jointly trained distance function reduces rewards for easy-to-achieve skills. Our experimental results in six robotic manipulation and locomotion environments demonstrate that CSD can discover diverse complex skills including object manipulation and locomotion skills with no supervision, significantly outperforming prior unsupervised skill discovery methods. Videos and code are available at https://seohong.me/projects/csd/

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

Emotional support is a crucial skill for many real-world scenarios, including caring for the elderly, mental health support, and customer service chats. This paper presents a novel task of empathetic dialog generation with positive emotion elicitation to promote users' positive emotions, similar to that of emotional support between humans. In this task, the agent conducts empathetic responses along with the target of eliciting the user's positive emotions in the multi-turn dialog. To facilitate the study of this task, we collect a large-scale emotional dialog dataset with positive emotion elicitation, called PosEmoDial (about 820k dialogs, 3M utterances). In these dialogs, the agent tries to guide the user from any possible initial emotional state, e.g., sadness, to a positive emotional state. Then we present a positive-emotion-guided dialog generation model with a novel loss function design. This loss function encourages the dialog model to not only elicit positive emotions from users but also ensure smooth emotional transitions along with the whole dialog. Finally, we establish benchmark results on PosEmoDial, and we will release this dataset and related source code to facilitate future studies.

Large language model (LLM)-driven agents are emerging as a powerful new paradigm for solving complex problems. Despite the empirical success of these practices, a theoretical framework to understand and unify their macroscopic dynamics remains lacking. This Letter proposes a method based on the least action principle to estimate the underlying generative directionality of LLMs embedded within agents. By experimentally measuring the transition probabilities between LLM-generated states, we statistically discover a detailed balance in LLM-generated transitions, indicating that LLM generation may not be achieved by generally learning rule sets and strategies, but rather by implicitly learning a class of underlying potential functions that may transcend different LLM architectures and prompt templates. To our knowledge, this is the first discovery of a macroscopic physical law in LLM generative dynamics that does not depend on specific model details. This work is an attempt to establish a macroscopic dynamics theory of complex AI systems, aiming to elevate the study of AI agents from a collection of engineering practices to a science built on effective measurements that are predictable and quantifiable.

Computational imaging methods increasingly rely on powerful generative diffusion models to tackle challenging image restoration tasks. In particular, state-of-the-art zero-shot image inverse solvers leverage distilled text-to-image latent diffusion models (LDMs) to achieve unprecedented accuracy and perceptual quality with high computational efficiency. However, extending these advances to high-definition video restoration remains a significant challenge, due to the need to recover fine spatial detail while capturing subtle temporal dependencies. Consequently, methods that naively apply image-based LDM priors on a frame-by-frame basis often result in temporally inconsistent reconstructions. We address this challenge by leveraging recent advances in Video Consistency Models (VCMs), which distill video latent diffusion models into fast generators that explicitly capture temporal causality. Building on this foundation, we propose LVTINO, the first zero-shot or plug-and-play inverse solver for high definition video restoration with priors encoded by VCMs. Our conditioning mechanism bypasses the need for automatic differentiation and achieves state-of-the-art video reconstruction quality with only a few neural function evaluations, while ensuring strong measurement consistency and smooth temporal transitions across frames. Extensive experiments on a diverse set of video inverse problems show significant perceptual improvements over current state-of-the-art methods that apply image LDMs frame by frame, establishing a new benchmark in both reconstruction fidelity and computational efficiency.

Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion dynamics at relevant temperatures, time and length scales. We present a hybrid Monte Carlo/Molecular Dynamics (MC/MD) method based on iron oxidation state exchange for accurate atomistic modelling of bulk magnetite, magnetite surfaces and nanoparticles that captures the complex ionic dynamics. By comparing oxidation state patterns with those obtained from density functional theory, we confirmed the accuracy of our approach. Lattice distortions leading to the stabilisation of excess charges and a critical surface thickness at which the oxidation states transition from ordered to disordered were observed. This simple yet efficient approach paves the way for elucidating aspects of oxidation state ordering of inverse spinel structures in general and battery materials in particular.

While many real-world problems that might benefit from reinforcement learning, these problems rarely fit into the MDP mold: interacting with the environment is often expensive and specifying reward functions is challenging. Motivated by these challenges, prior work has developed data-driven approaches that learn entirely from samples from the transition dynamics and examples of high-return states. These methods typically learn a reward function from high-return states, use that reward function to label the transitions, and then apply an offline RL algorithm to these transitions. While these methods can achieve good results on many tasks, they can be complex, often requiring regularization and temporal difference updates. In this paper, we propose a method for offline, example-based control that learns an implicit model of multi-step transitions, rather than a reward function. We show that this implicit model can represent the Q-values for the example-based control problem. Across a range of state-based and image-based offline control tasks, our method outperforms baselines that use learned reward functions; additional experiments demonstrate improved robustness and scaling with dataset size.