Theory of Mind (ToM), the ability to understand people's mental variables based on their behavior, is key to developing socially intelligent agents. Current approaches to Theory of Mind reasoning either rely on prompting Large Language Models (LLMs), which are prone to systematic errors, or use rigid, handcrafted Bayesian Theory of Mind (BToM) models, which are more robust but cannot generalize across different domains. In this work, we introduce AutoToM, an automated Bayesian Theory of Mind method for achieving open-ended machine Theory of Mind. AutoToM can operate in any domain, infer any mental variable, and conduct robust Theory of Mind reasoning of any order. Given a Theory of Mind inference problem, AutoToM first proposes an initial BToM model. It then conducts automated Bayesian inverse planning based on the proposed model, leveraging an LLM as the backend. Based on the uncertainty of the inference, it iteratively refines the model, by introducing additional mental variables and/or incorporating more timesteps in the context. Empirical evaluations across multiple Theory of Mind benchmarks demonstrate that AutoToM consistently achieves state-of-the-art performance, offering a scalable, robust, and interpretable approach to machine Theory of Mind.

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate prediction of how drugs interact with their targets and the development of new drugs by using better methods and technologies have immense potential to speed up this process, ultimately leading to faster delivery of life-saving medications. Traditional methods used for drug-target interaction prediction show limitations, particularly in capturing complex relationships between drugs and their targets. As an outcome, deep learning models have been presented to overcome the challenges of interaction prediction through their precise and efficient end results. By outlining promising research avenues and models, each with a different solution but similar to the problem, this paper aims to give researchers a better idea of methods for even more accurate and efficient prediction of drug-target interaction, ultimately accelerating the development of more effective drugs. A total of 180 prediction methods for drug-target interactions were analyzed throughout the period spanning 2016 to 2025 using different frameworks based on machine learning, mainly deep learning and graph neural networks. Additionally, this paper discusses the novelty, architecture, and input representation of these models.

We study infinite-horizon Discounted Markov Decision Processes (DMDPs) under a generative model. Motivated by the Algorithm with Advice framework Mitzenmacher and Vassilvitskii 2022, we propose a novel framework to investigate how a prediction on the transition matrix can enhance the sample efficiency in solving DMDPs and improve sample complexity bounds. We focus on the DMDPs with $N$ state-action pairs and discounted factor $\gamma$. Firstly, we provide an impossibility result that, without prior knowledge of the prediction accuracy, no sampling policy can compute an $\epsilon$-optimal policy with a sample complexity bound better than $\tilde{O}((1-\gamma)^{-3} N\epsilon^{-2})$, which matches the state-of-the-art minimax sample complexity bound with no prediction. In complement, we propose an algorithm based on minimax optimization techniques that leverages the prediction on the transition matrix. Our algorithm achieves a sample complexity bound depending on the prediction error, and the bound is uniformly better than $\tilde{O}((1-\gamma)^{-4} N \epsilon^{-2})$, the previous best result derived from convex optimization methods. These theoretical findings are further supported by our numerical experiments.

Large language model (LLM)-based agents have shown promise in tackling complex tasks by interacting dynamically with the environment. Existing work primarily focuses on behavior cloning from expert demonstrations and preference learning through exploratory trajectory sampling. However, these methods often struggle in long-horizon tasks, where suboptimal actions accumulate step by step, causing agents to deviate from correct task trajectories. To address this, we highlight the importance of timely calibration and the need to automatically construct calibration trajectories for training agents. We propose Step-Level Trajectory Calibration (STeCa), a novel framework for LLM agent learning. Specifically, STeCa identifies suboptimal actions through a step-level reward comparison during exploration. It constructs calibrated trajectories using LLM-driven reflection, enabling agents to learn from improved decision-making processes. These calibrated trajectories, together with successful trajectory data, are utilized for reinforced training. Extensive experiments demonstrate that STeCa significantly outperforms existing methods. Further analysis highlights that step-level calibration enables agents to complete tasks with greater robustness. Our code and data are available at https://github.com/WangHanLinHenry/STeCa.

The performance of legged locomotion is closely tied to the accuracy and comprehensiveness of state observations. Blind policies, which rely solely on proprioception, are considered highly robust due to the reliability of proprioceptive observations. However, these policies significantly limit locomotion speed and often require collisions with the terrain to adapt. In contrast, Vision policies allows the robot to plan motions in advance and respond proactively to unstructured terrains with an online perception module. However, perception is often compromised by noisy real-world environments, potential sensor failures, and the limitations of current simulations in presenting dynamic or deformable terrains. Humanoid robots, with high degrees of freedom and inherently unstable morphology, are particularly susceptible to misguidance from deficient perception, which can result in falls or termination on challenging dynamic terrains. To leverage the advantages of both vision and blind policies, we propose VB-Com, a composite framework that enables humanoid robots to determine when to rely on the vision policy and when to switch to the blind policy under perceptual deficiency. We demonstrate that VB-Com effectively enables humanoid robots to traverse challenging terrains and obstacles despite perception deficiencies caused by dynamic terrains or perceptual noise.

Natural Language Generation (NLG) popularity has increased owing to the progress in Large Language Models (LLMs), with zero-shot inference capabilities. However, most neural systems utilize decoder-only causal (unidirectional) transformer models, which are effective for English but may reduce the richness of languages with less strict word order, subject omission, or different relative clause attachment preferences. This is the first work that analytically addresses optimal text generation order for non-causal language models. We present a novel Viterbi algorithm-based methodology for maximum likelihood word order estimation. We analyze the non-causal most-likelihood order probability for NLG in Spanish and, then, the probability of generating the same phrases with Spanish causal NLG. This comparative analysis reveals that causal NLG prefers English-like SVO structures. We also analyze the relationship between optimal generation order and causal left-to-right generation order using Spearman's rank correlation. Our results demonstrate that the ideal order predicted by the maximum likelihood estimator is not closely related to the causal order and may be influenced by the syntactic structure of the target sentence.

In this paper, we investigate the finite-sample statistical rates of distributional temporal difference (TD) learning with linear function approximation. The aim of distributional TD learning is to estimate the return distribution of a discounted Markov decision process for a given policy {\pi}. Prior works on statistical analysis of distributional TD learning mainly focus on the tabular case. In contrast, we first consider the linear function approximation setting and derive sharp finite-sample rates. Our theoretical results demonstrate that the sample complexity of linear distributional TD learning matches that of the classic linear TD learning. This implies that, with linear function approximation, learning the full distribution of the return using streaming data is no more difficult than learning its expectation (i.e. the value function). To derive tight sample complexity bounds, we conduct a fine-grained analysis of the linear-categorical Bellman equation, and employ the exponential stability arguments for products of random matrices. Our findings provide new insights into the statistical efficiency of distributional reinforcement learning algorithms.

We study the problem of reinforcement learning in infinite-horizon discounted linear Markov decision processes (MDPs), and propose the first computationally efficient algorithm achieving near-optimal regret guarantees in this setting. Our main idea is to combine two classic techniques for optimistic exploration: additive exploration bonuses applied to the reward function, and artificial transitions made to an absorbing state with maximal return. We show that, combined with a regularized approximate dynamic-programming scheme, the resulting algorithm achieves a regret of order $\tilde{\mathcal{O}} (\sqrt{d^3 (1 - \gamma)^{- 7 / 2} T})$, where $T$ is the total number of sample transitions, $\gamma \in (0,1)$ is the discount factor, and $d$ is the feature dimensionality. The results continue to hold against adversarial reward sequences, enabling application of our method to the problem of imitation learning in linear MDPs, where we achieve state-of-the-art results.

In this paper, we consider robotic tasks which require a desirable outcome to be achieved in the physical world that the robot is embedded in and interacting with. Accomplishing this objective requires designing a filter that maintains a useful representation of the physical world and a policy over the filter states. A filter is seen as the robot's perspective of the physical world based on limited sensing, memory, and computation and it is represented as a transition system over a space of information states. To this end, the interactions result from the coupling of an internal and an external system, a filter, and the physical world, respectively, through a sensor mapping and an information-feedback policy. Within this setup, we look for sufficient structures, that is, sufficient internal systems and sensors, for accomplishing a given task. We establish necessary and sufficient conditions for these structures to satisfy for information-feedback policies that can be defined over the states of an internal system to exist. We also show that under mild assumptions, minimal internal systems that can represent a particular plan/policy described over the action-observation histories exist and are unique. Finally, the results are applied to determine sufficient structures for distance-optimal navigation in a polygonal environment.

This paper addresses a key limitation in existing counterfactual inference methods for Markov Decision Processes (MDPs). Current approaches assume a specific causal model to make counterfactuals identifiable. However, there are usually many causal models that align with the observational and interventional distributions of an MDP, each yielding different counterfactual distributions, so fixing a particular causal model limits the validity (and usefulness) of counterfactual inference. W e propose a novel non-parametric approach that computes tight bounds on counterfactual transition probabilities across all compatible causal models. Unlike previous methods that require solving prohibitively large optimisation problems (with variables that grow exponentially in the size of the MDP), our approach provides closed-form expressions for these bounds, making computation highly efficient and scalable for non-trivial MDPs. Once such an interval counterfactual MDP is constructed, our method identifies robust counterfactual policies that optimise the worst-case reward w.r.t. the uncertain interval MDP probabilities. W e evaluate our method on various case studies, demonstrating improved robustness over existing methods.