NeurIPS 2025 Papers

Large Language Models (LLMs) offer promising capabilities for tackling complex reasoning tasks, including optimization problems. However, existing methods either rely on prompt engineering, which leads to poor generalization across problem types, or require costly supervised training. We introduce SolverLLM, a training-free framework that leverages test-time scaling to solve diverse optimization problems. Rather than solving directly, SolverLLM generates mathematical formulations and translates them into solver-ready code, guided by a novel Monte Carlo Tree Search (MCTS) strategy. To enhance the search process, we modify classical MCTS with (1) dynamic expansion for adaptive formulation generation, (2) prompt backpropagation to guide exploration via outcome-driven feedback, and (3) uncertainty backpropagation to incorporate reward reliability into decision-making. Experiments on six standard benchmark datasets demonstrate that SolverLLM outperforms both prompt-based and learning-based baselines, achieving strong generalization without additional training.

Retrosynthesis planning aims to decompose target molecules into available building blocks, forming a synthetic tree where each internal node represents an intermediate compound and each leaf ideally corresponds to a purchasable reactant. However, this tree becomes invalid if any leaf node is not a valid building block, making the planning process vulnerable to the "weakest link" in the synthetic route. Existing methods often optimise for average performance across branches, failing to account for this worst-case sensitivity. In this paper, we reframe retrosynthesis as a worst-path optimisation problem within tree-structured Markov Decision Processes (MDPs). We prove that this formulation admits a unique optimal solution and provides monotonic improvement guarantees. Building on this insight, we introduce Interactive Retrosynthesis Planning (InterRetro), a method that interacts with the tree MDP, learns a value function for worst-path outcomes, and improves its policy through self-imitation, preferentially reinforcing past decisions with high estimated advantage. Empirically, InterRetro achieves state-of-the-art results — solving 100\% of targets on the Retro*-190 benchmark, shortening synthetic routes by 4.9\%, and achieving promising performance using only 10\% of the training data.

In this work, we aim to develop an MLLM that understands and solves questions by learning to create each intermediate step of the reasoning involved till the final answer. To this end, we propose Collective Monte Carlo Tree Search (CoMCTS), a new learning-to-reason method for MLLMs, which introduces the concept of collective learning into ``tree search'' for effective and efficient reasoning-path searching and learning. The core idea of CoMCTS is to leverage collective knowledge from multiple models to collaboratively conjecture, search and identify effective reasoning paths toward correct answers via four iterative operations including Expansion, Simulation and Error Positioning, Backpropagation, and Selection. Using CoMCTS, we construct Mulberry-260k, a multimodal dataset with a tree of rich, explicit and well-defined reasoning nodes for each question. With Mulberry-260k, we perform collective SFT to train our model, Mulberry, a series of MLLMs with o1-like step-by-step Reasoning and Reflection capabilities. Extensive experiments demonstrate the superiority of our proposed methods on various benchmarks. Code is available at https://github.com/HJYao00/Mulberry.

Trust in a decision-making system requires both safety guarantees and the ability to interpret and understand its behavior. This is particularly important for learned systems, whose decision-making processes are often highly opaque. Shielding is a prominent model-based technique for enforcing safety in reinforcement learning. However, because shields are automatically synthesized using rigorous formal methods, their decisions are often similarly difficult for humans to interpret. Recently, decision trees became customary to represent controllers and policies. However, since shields are inherently non-deterministic, their decision tree representations become too large to be explainable in practice. To address this challenge, we propose a novel approach for explainable safe RL that enhances trust by providing human-interpretable explanations of the shield's decisions. Our method represents the shielding policy as a hierarchy of decision trees, offering top-down, case-based explanations. At design time, we use a world model to analyze the safety risks of executing actions in given states. Based on this risk analysis, we construct both the shield and a high-level decision tree that classifies states into risk categories (safe, critical, dangerous, unsafe), providing an initial explanation of why a given situation may be safety-critical. At runtime, we generate localized decision trees that explain which actions are allowed and why others are deemed unsafe. Altogether, our method facilitates the explainability of the safety aspect in the safe-by-shielding reinforcement learning. Our framework requires no additional information beyond what is already used for shielding, incurs minimal overhead, and can be readily integrated into existing shielded RL pipelines. In our experiments, we compute explanations using decision trees that are several orders of magnitude smaller than the original shield.

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings, relying on human-specified research questions to guide hypothesis generation. However, scientific discovery may be accelerated further by allowing the AI system to drive exploration by its own criteria. The few existing approaches in open-ended ASD select hypotheses based on diversity heuristics or subjective proxies for human interestingness, but the former struggles to meaningfully navigate the typically vast hypothesis space, and the latter suffers from imprecise definitions. This paper presents AutoDiscovery—a method for open-ended ASD that instead drives scientific exploration using Bayesian surprise. Here, we quantify the epistemic shift from the LLM’s prior beliefs about a hypothesis to its posterior beliefs after gathering experimental results. To efficiently explore the space of nested hypotheses, our method employs a Monte Carlo tree search (MCTS) strategy with progressive widening using surprisal as the reward function. We evaluate AutoDiscovery in the setting of data-driven discovery across 21 real-world datasets spanning domains such as biology, economics, finance, and behavioral science. Our results demonstrate that under a fixed budget, AutoDiscovery substantially outperforms competitors by producing 5-29% more discoveries deemed surprising by the LLM. Our human evaluation further reveals that two-thirds of discoveries made by our system are surprising to domain experts as well, suggesting this is an important step towards building open-ended ASD systems.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data, often by enforcing invariance to input transformations such as rotations or blurring. Recent studies have highlighted two pivotal properties for effective representations: (i) avoiding dimensional collapse-where the learned features occupy only a low-dimensional subspace, and (ii) enhancing uniformity of the induced distribution. In this work, we introduce T-REGS, a simple regularization framework for SSL based on the length of the Minimum Spanning Tree (MST) over the learned representation. We provide theoretical analysis demonstrating that T-REGS simultaneously mitigates dimensional collapse and promotes distribution uniformity on arbitrary compact Riemannian manifolds. Several experiments on synthetic data and on classical SSL benchmarks validate the effectiveness of our approach at enhancing representation quality.

Expected information gain (EIG) is a crucial quantity in Bayesian optimal experimental design (BOED), quantifying how useful an experiment is by the amount we expect the posterior to differ from the prior. However, evaluating the EIG can be computationally expensive since it generally requires estimating the posterior normalizing constant. In this work, we leverage two idiosyncrasies of BOED to improve efficiency of EIG estimation via sequential Monte Carlo (SMC). First, in BOED we simulate the data and thus know the true underlying parameters. Second, we ultimately care about the EIG, not the individual normalizing constants. Often we observe that the Monte Carlo variance of standard SMC estimators for the normalizing constant of a single dataset are significantly lower than the variance of the normalizing constants across datasets; the latter thus contributes the majority of the variance for EIG estimates. This suggests the potential to slightly increase variance while drastically decreasing computation time by reducing the SMC population size, which leads us to an EIG-specific SMC estimator that starts with a only a single sample from the posterior and tempers \textit{backwards} towards the prior. Using this single-sample estimator, which we call reverse-annealed SMC (RA-SMC), we show that it is possible to estimate EIG with orders of magnitude fewer likelihood evaluations in three models: a four-dimensional spring-mass, a six-dimensional Johnson-Cook model and a four-dimensional source-finding problem.

The integration of evolutionary algorithms (EAs) with reinforcement learning (RL) has shown superior performance compared to standalone methods. However, previous research focuses on exploration in policy parameter space, while overlooking the reward function search. To bridge this gap, we propose **LaRes**, a novel hybrid framework that achieves efficient policy learning through reward function search. LaRes leverages large language models (LLMs) to generate the reward function population, guiding RL in policy learning. The reward functions are evaluated by the policy performance and improved through LLMs. To improve sample efficiency, LaRes employs a shared experience buffer that collects experiences from all policies, with each experience containing rewards from all reward functions. Upon reward function updates, the rewards of experiences are relabeled, enabling efficient use of historical data. Furthermore, we introduce a Thompson sampling-based selection mechanism that enables more efficient elite interaction. To prevent policy collapse when improving reward functions, we propose the reward scaling and parameter constraint mechanisms to efficiently coordinate reward search with policy learning. Across both initialized and non-initialized settings, LaRes consistently achieves state-of-the-art performance, outperforming strong baselines in both sample efficiency and final performance. The code is available at https://github.com/yeshenpy/LaRes.

Recent advances demonstrate that increasing inference-time computation can significantly boost the reasoning capabilities of large language models (LLMs). Although repeated sampling (i.e., generating multiple candidate outputs) is a highly effective strategy, it does not leverage external feedback signals for refinement, which are often available in tasks like coding. In this work, we propose Adaptive Branching Monte Carlo Tree Search (AB-MCTS), a novel inference-time framework that generalizes repeated sampling with principled multi-turn exploration and exploitation. At each node in the search tree, AB-MCTS dynamically decides whether to ''go wider'' by expanding new candidate responses or ''go deeper'' by revisiting existing ones based on external feedback signals. We evaluate our method on complex coding and engineering tasks using frontier models. Empirical results show that AB-MCTS outperforms both repeated sampling and standard MCTS, underscoring the importance of combining the response diversity of LLMs with multi-turn solution refinement for effective inference-time scaling.

Process reward models (PRMs) offer fine-grained, step-level evaluations that facilitate deeper reasoning processes in large language models (LLMs), proving effective in complex tasks like mathematical reasoning. However, developing PRMs is challenging due to the high cost and limited scalability of human-annotated data. Synthetic data from Monte Carlo (MC) estimation is a promising alternative but suffers from a high noise ratio, which can cause overfitting and hinder large-scale training. In this work, we conduct a preliminary study on the noise distribution in synthetic data from MC estimation, identifying that annotation models tend to both underestimate and overestimate step correctness due to limitations in their annotation capabilities. Building on these insights, we propose {\bf S}elf-Denoising Monte {\bf C}arlo {\bf An}notation (\textsc{Scan}), an efficient data synthesis and noise-tolerant learning framework. Our key findings indicate that: (1) Even lightweight models (e.g., 1.5B parameters) can produce high-quality annotations through self-denoising strategy, enabling PRMs to achieve superior performance with only 6\% the inference cost required by vanilla MC estimation. (2) With our robust learning strategy, PRMs can effectively learn from this weak supervision, achieving a 39.2 F1 score improvement (from 19.9 to 59.1) in ProcessBench. Despite using only a compact synthetic dataset, our models surpass strong baselines, including those trained on large-scale human-annotated datasets such as PRM800K. Furthermore, performance continues to improve as we scale up the synthetic data, highlighting the potential of \textsc{Scan} for scalable, cost-efficient, and robust PRM training.

Thompson Sampling (TS) is widely used to address the exploration/exploitation tradeoff in contextual bandits, yet recent theory shows that it does not explore aggressively enough in high-dimensional problems. Feel-Good Thompson Sampling (FG-TS) addresses this by adding an optimism bonus that biases toward high-reward models, and it achieves the asymptotically minimax-optimal regret in the linear setting when posteriors are exact. However, its performance with \emph{approximate} posteriors, common in large-scale or neural problems, has not been benchmarked. We provide the first systematic study of FG-TS and its smoothed variant (SFG-TS) across fourteen real-world and synthetic benchmarks. To evaluate their robustness, we compare performance across settings with exact posteriors (linear and logistic bandits) to approximate regimes produced by fast but coarse stochastic-gradient samplers. Ablations over preconditioning, bonus scale, and prior strength reveal a trade-off: larger bonuses help when posterior samples are accurate, but hurt when sampling noise dominates. FG-TS generally outperforms vanilla TS in linear and logistic bandits, but tends to be weaker in neural bandits. Nevertheless, because FG-TS and its variants are competitive and easy-to-use, we recommend them as baselines in modern contextual-bandit benchmarks. Finally, we provide source code for all our experiments in https://github.com/SarahLiaw/ctx-bandits-mcmc-showdown.

Large language models (LLMs) have achieved unprecedented performance by leveraging vast pretraining corpora, yet their performance remains suboptimal in knowledge-intensive domains such as medicine and scientific research, where high factual precision is required. While synthetic data provides a promising avenue for augmenting domain knowledge, existing methods frequently generate redundant samples that do not align with the model’s true knowledge gaps. To overcome this limitation, we propose a novel Structural Entropy-guided Knowledge Navigator (SENATOR) framework that addresses the intrinsic knowledge deficiencies of LLMs. Our approach employs the Structure Entropy (SE) metric to quantify uncertainty along knowledge graph paths and leverages Monte Carlo Tree Search (MCTS) to selectively explore regions where the model lacks domain-specific knowledge. Guided by these insights, the framework generates targeted synthetic data for supervised fine-tuning, enabling continuous self-improvement. Experimental results on LLaMA-3 and Qwen2 across multiple domain-specific benchmarks show that SENATOR effectively detects and repairs knowledge deficiencies, achieving notable performance improvements.

We present Neural Attention Search (NAtS), an end-to-end learnable sparse transformer that automatically evaluates the importance of each token within a sequence and determines if the corresponding token can be dropped after several steps. To this end, we design a search space that contains three token types: (i) Global Tokens will be preserved and queried by all the following tokens. (ii) Local Tokens survive until the next global token appears. (iii) Sliding Window Tokens have an impact on the inference of a fixed size of the next following tokens. Similar to the One-Shot Neural Architecture Search approach, this token-type information can be learned jointly with the architecture weights via a learnable attention mask. Experiments on both training a new transformer from scratch and fine-tuning existing large language models show that NAtS can efficiently reduce the KV cache and the inference costs for the transformer-based models while maintaining the models' performance.

The iterative and stochastic nature of diffusion models enables *test-time scaling*, whereby spending additional compute during denoising generates higher-fidelity samples. Increasing the number of denoising steps is the primary scaling axis, but this yields quickly diminishing returns. Instead optimizing the *noise trajectory*—the sequence of injected noise vectors—is promising, as the specific noise realizations critically affect sample quality; but this is challenging due to a high-dimensional search space, complex noise-outcome interactions, and costly trajectory evaluations. We address this by first casting diffusion as a Markov Decision Process (MDP) with a terminal reward, showing tree-search methods such as Monte Carlo tree search (MCTS) to be meaningful but impractical. To balance performance and efficiency, we then resort to a relaxation of MDP, where we view denoising as a sequence of independent *contextual bandits*. This allows us to introduce an $\epsilon$-greedy search algorithm that *globally explores* at extreme timesteps and *locally exploits* during the intermediate steps where de-mixing occurs. Experiments on EDM and Stable Diffusion reveal state-of-the-art scores for class-conditioned/text-to-image generation, exceeding baselines by up to $164$% and matching/exceeding MCTS performance. To our knowledge, this is the first practical method for test-time noise *trajectory* optimization of *arbitrary (non-differentiable)* rewards.

We provide an algorithm with regret $O(C d \log \log T)$ for contextual pricing with $C$ corrupted rounds, improving over the previous bound of $O(d^3 C \log^2(T))$ of Krishnamurthy et al. The result is based on a reduction that calls the uncorrupted algorithm as a black-box, unlike the previous approach that modifies the inner workings of the uncorrupted algorithm. As a result, it leads to a conceptually simpler algorithm. Finally, we provide a lower bound ruling out a $O(C + d\log \log T)$ algorithm. This shows that robustifying contextual pricing is harder than robustifying contextual search with $\epsilon$-ball losses, for which it is possible to design algorithms where corruptions add only an extra additive term $C$ to the regret.

Designing efficient reward functions for low-level control tasks is a challenging problem. Recent research aims to reduce reliance on expert experience by using Large Language Models (LLMs) with task information to generate dense reward functions. These methods typically rely on training results as feedback, iteratively generating new reward functions with greedy or evolutionary algorithms. However, they suffer from poor utilization of historical feedback and inefficient search, resulting in limited improvements in complex control tasks. To address this challenge, we propose RF-Agent, a framework that treats LLMs as language agents and frames reward function design as a sequential decision-making process, enhancing optimization through better contextual reasoning. RF-Agent integrates Monte Carlo Tree Search (MCTS) to manage the reward design and optimization process, leveraging the multi-stage contextual reasoning ability of LLM. This approach better utilizes historical information and improves search efficiency to identify promising reward functions. Outstanding experimental results in 17 diverse low-level control tasks demonstrate the effectiveness of our method.

Tree ensembles have demonstrated state-of-the-art predictive performance across a wide range of problems involving tabular data. Nevertheless, the black-box nature of tree ensembles is a strong limitation, especially for applications with critical decisions at stake. The Hoeffding or ANOVA functional decomposition is a powerful explainability method, as it breaks down black-box models into a unique sum of lower-dimensional functions, provided that input variables are independent. In standard learning settings, input variables are often dependent, and the Hoeffding decomposition is generalized through hierarchical orthogonality constraints. Such generalization leads to unique and sparse decompositions with well-defined main effects and interactions. However, the practical estimation of this decomposition from a data sample is still an open problem. Therefore, we introduce the TreeHFD algorithm to estimate the Hoeffding decomposition of a tree ensemble from a data sample. We show the convergence of TreeHFD, along with the main properties of orthogonality, sparsity, and causal variable selection. The high performance of TreeHFD is demonstrated through experiments on both simulated and real data, using our treehfd Python package (https://github.com/ThalesGroup/treehfd). Besides, we empirically show that the widely used TreeSHAP method, based on Shapley values, is strongly connected to the Hoeffding decomposition.

The 2023 Big ANN Challenge, held at NeurIPS 2023, focused on advancing the state-of-the-art in indexing data structures and search algorithms for practical variants of Approximate Nearest Neighbor (ANN) search that reflect its the growing complexity and diversity of workloads. Unlike prior challenges that emphasized scaling up classical ANN search (Simhadri et al., NeurIPS 2021), this competition addressed sparse, filtered, out-of-distribution, and streaming variants of ANNS. Participants developed and submitted innovative solutions that were evaluated on new standard datasets with constrained computational resources. The results showcased significant improvements in search accuracy and efficiency, with notable contributions from both academic and industrial teams. This paper summarizes the competition tracks, datasets, evaluation metrics, and the innovative approaches of the top-performing submissions, providing insights into the current advancements and future directions in the field of approximate nearest neighbor search.

Self-evolution, the ability of agents to autonomously improve their reasoning and behavior, is essential for the embodied domain with long-horizon, real-world tasks. Despite current advancements in reinforcement fine-tuning (RFT) showing strong performance in enhancing reasoning in LLMs, its potential to enable self-evolving embodied intelligence with multi-modal interactions remains largely unexplored. Specifically, reinforcement fine-tuning faces two fundamental obstacles in embodied settings: (i) the lack of accessible intermediate rewards in multi-step reasoning tasks limits effective learning signals, and (ii) reliance on hand-crafted reward functions restricts generalization to novel tasks and environments. To address these challenges, we present *Self-Evolving Embodied Agents-R1*, **SEEA-R1**, the first RFT framework designed for enabling the self-evolving capabilities of embodied agents. Specifically, to convert sparse delayed rewards into denser intermediate signals that improve multi-step reasoning, we propose Tree-based group relative policy optimization (**Tree-GRPO**) integrates Monte Carlo Tree Search into GRPO. To generalize reward estimation across tasks and scenes, supporting autonomous adaptation and reward-driven self-evolution, we further introduce Multi-modal Generative Reward Model (**MGRM**). To holistically evaluate the effectiveness of SEEA-R1, we evaluate on the ALFWorld benchmark, surpassing state-of-the-art methods with scores of 85.07\% (textual) and 46.27\% (multi-modal), outperforming prior models including GPT-4o. SEEA-R1 also achieves scores of 80.3\% (textual) and 44.03\% (multi-modal) without ground truth reward, surpassing all open-source baselines and highlighting its scalability as a self-evolving embodied agent. Additional experiments and qualitative analysis further support the potential of SEEA-R1 for future research in scalable embodied intelligence. Project page is at https://seea-r1.github.io/.