Daily Papers

The LLM-as-a-Judge paradigm shows promise for evaluating generative content but lacks reliability in reasoning-intensive scenarios, such as programming. Inspired by recent advances in reasoning models and shifts in scaling laws, we pioneer bringing test-time computation into LLM-as-a-Judge, proposing MCTS-Judge, a resource-efficient, System-2 thinking framework for code correctness evaluation. MCTS-Judge leverages Monte Carlo Tree Search (MCTS) to decompose problems into simpler, multi-perspective evaluations. Through a node-selection strategy that combines self-assessment based on historical actions in the current trajectory and the Upper Confidence Bound for Trees based on prior rollouts, MCTS-Judge balances global optimization and refinement of the current trajectory. We further designed a high-precision, unit-test-level reward mechanism to encourage the Large Language Model (LLM) to perform line-by-line analysis. Extensive experiments on three benchmarks and five LLMs demonstrate the effectiveness of MCTS-Judge, which improves the base model's accuracy from 41% to 80%, surpassing the o1-series models with 3x fewer tokens. Further evaluations validate the superiority of its reasoning trajectory in logic, analytics, thoroughness, and overall quality, while revealing the test-time scaling law of the LLM-as-a-Judge paradigm.

Large language models demonstrate exceptional performance in simple code generation tasks but still face challenges in tackling complex problems. These challenges may stem from insufficient reasoning and problem decomposition capabilities. To address this issue, we propose a reasoning-augmented data generation process, SRA-MCTS, which guides the model to autonomously generate high-quality intermediate reasoning paths. This creates a positive feedback loop, enabling continuous improvement. Our method operates entirely through the model itself without requiring additional supervision. By synthesizing natural language reasoning paths and translating them into executable code, the approach ensures analytical accuracy and enhances the success rate in solving complex tasks. Experimental results show that, even without additional supervisory signals, our method achieves performance improvements across different model scales, demonstrating the significant potential of self-improvement in small models. Furthermore, the method remains robust when traditional Chain-of-Thought (CoT) approaches exhibit performance degradation, with notable improvements observed in diversity metrics such as pass@10. We encourage further exploration of reasoning processes within training data to enhance the ability of language models to address complex problems. Our code and data are public at https://github.com/DIRECT-BIT/SRA-MCTS.

Recent methodologies in LLM self-training mostly rely on LLM generating responses and filtering those with correct output answers as training data. This approach often yields a low-quality fine-tuning training set (e.g., incorrect plans or intermediate reasoning). In this paper, we develop a reinforced self-training approach, called ReST-MCTS*, based on integrating process reward guidance with tree search MCTS* for collecting higher-quality reasoning traces as well as per-step value to train policy and reward models. ReST-MCTS* circumvents the per-step manual annotation typically used to train process rewards by tree-search-based reinforcement learning: Given oracle final correct answers, ReST-MCTS* is able to infer the correct process rewards by estimating the probability this step can help lead to the correct answer. These inferred rewards serve dual purposes: they act as value targets for further refining the process reward model and also facilitate the selection of high-quality traces for policy model self-training. We first show that the tree-search policy in ReST-MCTS* achieves higher accuracy compared with prior LLM reasoning baselines such as Best-of-N and Tree-of-Thought, within the same search budget. We then show that by using traces searched by this tree-search policy as training data, we can continuously enhance the three language models for multiple iterations, and outperform other self-training algorithms such as ReST^EM and Self-Rewarding LM.

Multimodal large language models (MLLMs) exhibit impressive capabilities but still face challenges in complex visual reasoning. While recent efforts attempt to enhance MLLMs' reasoning by incorporating OpenAI o1-like structured thinking through explicit search structures or teacher-guided distillation, they often struggle to balance performance and efficiency. A critical limitation is their heavy reliance on extensive data and search spaces, resulting in low-efficiency implicit insight extraction and data utilization. To address this, we propose AStar, an Automated Structured thinking paradigm for multimodal reasoning via Monte Carlo Tree Search (MCTS). AStar automatically derives high-level cognitive reasoning patterns from limited data using MCTS-powered hierarchical structures. Building on these explicit patterns, we design a unified reasoning framework that seamlessly integrates models' internal reasoning capabilities and external reasoning guidelines, enabling efficient inference with minimal tree iterations. This novel paradigm strikes a compelling balance between performance and efficiency. Extensive experiments demonstrate AStar's effectiveness, achieving superior accuracy (54.0%) on the MathVerse benchmark with a 7B backbone, surpassing GPT-4o (50.2%) while maintaining substantial data and computational efficiency.

Monte Carlo Tree Search (MCTS) has recently emerged as a powerful technique for enhancing the reasoning capabilities of LLMs. Techniques such as SFT or DPO have enabled LLMs to distill high-quality behaviors from MCTS, improving their reasoning performance. However, existing distillation methods underutilize the rich trajectory information generated by MCTS, limiting the potential for improvements in LLM reasoning. In this paper, we propose AlphaLLM-CPL, a novel pairwise training framework that enables LLMs to self-improve through MCTS behavior distillation. AlphaLLM-CPL efficiently leverages MCTS trajectories via two key innovations: (1) AlphaLLM-CPL constructs stepwise trajectory pairs from child nodes sharing the same parent in the search tree, providing step-level information for more effective MCTS behavior distillation. (2) AlphaLLM-CPL introduces curriculum preference learning, dynamically adjusting the training sequence of trajectory pairs in each offline training epoch to prioritize critical learning steps and mitigate overfitting. Experimental results on mathematical reasoning tasks demonstrate that AlphaLLM-CPL significantly outperforms previous MCTS behavior distillation methods, substantially boosting the reasoning capabilities of LLMs.

This paper presents a new approach that integrates deep learning with computational chess, using both the Mixture of Experts (MoE) method and Monte-Carlo Tree Search (MCTS). Our methodology employs a suite of specialized models, each designed to respond to specific changes in the game's input data. This results in a framework with sparsely activated models, which provides significant computational benefits. Our framework combines the MoE method with MCTS, in order to align it with the strategic phases of chess, thus departing from the conventional ``one-for-all'' model. Instead, we utilize distinct game phase definitions to effectively distribute computational tasks across multiple expert neural networks. Our empirical research shows a substantial improvement in playing strength, surpassing the traditional single-model framework. This validates the efficacy of our integrated approach and highlights the potential of incorporating expert knowledge and strategic principles into neural network design. The fusion of MoE and MCTS offers a promising avenue for advancing machine learning architectures.

We present COS(M+O)S, a System 2-inspired framework for open-ended plot development that systematically explores the vast space of possible story expansions, enabling a 3B-parameter language model to approach the plot quality of a 70B model on select short-story tasks. The method accomplishes this by combining Monte Carlo Tree Search (MCTS), guided by a step-level value model that rewards moderate surprisal (curiosity) while penalizing incoherence, and Odds Ratio Preference Optimization (ORPO) to fine-tune the policy on high-value plot expansions. This iterative reinforcement learning loop systematically explores multiple candidate plot branches, backpropagates quality signals, and adapts the policy for faster convergence, notably shifting the policy from puzzle-based Chain-of-Thought to more character-driven storytelling. In small-scale tests with short-story prompts, 67%-77% of participants favored COS(M+O)S's highest-rated expansions over lower-rated ones, suggesting that our learned value function aligns. GPT-4o ratings further show that COS(M+O)S surpasses naive single-pass decoding from Llama 3.2 3B by 0.59 SD, coming within 0.06 SD of Llama 3.1 70B (no significant difference, p=0.93). Pairwise comparisons with o1 place COS(M+O)S 1.5 SD above the 3B baseline and find no statistically significant gap from 70B. Nevertheless, absolute story quality remains modest, constrained by the small model's capacity and limited training data.

Large Language Models (LLM) are increasingly being explored for problem-solving tasks. However, their strategic planning capability is often viewed with skepticism. Recent studies have incorporated the Monte Carlo Tree Search (MCTS) algorithm to augment the planning capacity of LLM. Despite its potential, MCTS relies on extensive sampling simulations to approximate the true reward distribution, which leads to two primary issues. Firstly, MCTS is effective for tasks like the Game of Go, where simulation results can yield objective rewards (e.g., 1 for a win and 0 for a loss). However, for tasks such as question answering, the result of a simulation is the answer to the question, which cannot yield an objective reward without the ground truth. Secondly, obtaining statistically significant reward estimations typically requires a sample size exceeding 30 simulations, resulting in excessive token usage and time consumption. To address these challenges, we present the Multi-Agent System with Tactical Execution and Reasoning using LLM Specialized MCTS (MASTER), a novel framework that coordinates agent recruitment and communication through LLM specialized MCTS. This system autonomously adjusts the number of agents based on task complexity and ensures focused communication among them. Comprehensive experiments across various tasks demonstrate the effectiveness of our proposed framework. It achieves 76% accuracy on HotpotQA and 80% on WebShop, setting new state-of-the-art performance on these datasets.

In-context Learning (ICL) enables large language models (LLMs) to tackle downstream tasks through sophisticated prompting and high-quality demonstrations. However, this traditional ICL paradigm shows limitations when facing complex mathematical reasoning tasks, primarily due to its heavy dependence on example quality and the necessity for human intervention in challenging scenarios. To address these limitations, this paper presents HiAR-ICL, a High-level Automated Reasoning paradigm in ICL that shifts focus from specific examples to abstract thinking patterns, extending the conventional concept of context in ICL. HiAR-ICL introduces five atomic reasoning actions as fundamental components for constructing chain-structured patterns. Using Monte Carlo Tree Search, we explore reasoning paths and construct thought cards to guide subsequent inference. We then develop a cognitive complexity framework that dynamically matches problems with appropriate thought cards. Experimental results demonstrate HiAR-ICL's effectiveness, achieving state-of-the-art accuracy (79.6%) on the MATH benchmark with Qwen2.5-7B-Instruct, surpassing GPT-4o (76.6%) and Claude 3.5 (71.1%).

Existing large language models (LLMs) for register transfer level code generation face challenges like compilation failures and suboptimal power, performance, and area (PPA) efficiency. This is due to the lack of PPA awareness in conventional transformer decoding algorithms. In response, we present an automated transformer decoding algorithm that integrates Monte Carlo tree-search for lookahead, guiding the transformer to produce compilable, functionally correct, and PPA-optimized code. Empirical evaluation with a fine-tuned language model on RTL codesets shows that our proposed technique consistently generates functionally correct code compared to prompting-only methods and effectively addresses the PPA-unawareness drawback of naive large language models. For the largest design generated by the state-of-the-art LLM (16-bit adder), our technique can achieve a 31.8% improvement in the area-delay product.

Step-level reward models (SRMs) can significantly enhance mathematical reasoning performance through process supervision or step-level preference alignment based on reinforcement learning. The performance of SRMs is pivotal, as they serve as critical guidelines, ensuring that each step in the reasoning process is aligned with desired outcomes. Recently, AlphaZero-like methods, where Monte Carlo Tree Search (MCTS) is employed for automatic step-level preference annotation, have proven particularly effective. However, the precise mechanisms behind the success of SRMs remain largely unexplored. To address this gap, this study delves into the counterintuitive aspects of SRMs, particularly focusing on MCTS-based approaches. Our findings reveal that the removal of natural language descriptions of thought processes has minimal impact on the efficacy of SRMs. Furthermore, we demonstrate that SRMs are adept at assessing the complex logical coherence present in mathematical language while having difficulty in natural language. These insights provide a nuanced understanding of the core elements that drive effective step-level reward modeling in mathematical reasoning. By shedding light on these mechanisms, this study offers valuable guidance for developing more efficient and streamlined SRMs, which can be achieved by focusing on the crucial parts of mathematical reasoning.

Peptide therapeutics, a major class of medicines, have achieved remarkable success across diseases such as diabetes and cancer, with landmark examples such as GLP-1 receptor agonists revolutionizing the treatment of type-2 diabetes and obesity. Despite their success, designing peptides that satisfy multiple conflicting objectives, such as target binding affinity, solubility, and membrane permeability, remains a major challenge. Classical drug development and structure-based design are ineffective for such tasks, as they fail to optimize global functional properties critical for therapeutic efficacy. Existing generative frameworks are largely limited to continuous spaces, unconditioned outputs, or single-objective guidance, making them unsuitable for discrete sequence optimization across multiple properties. To address this, we present PepTune, a multi-objective discrete diffusion model for the simultaneous generation and optimization of therapeutic peptide SMILES. Built on the Masked Discrete Language Model (MDLM) framework, PepTune ensures valid peptide structures with state-dependent masking schedules and penalty-based objectives. To guide the diffusion process, we propose a Monte Carlo Tree Search (MCTS)-based strategy that balances exploration and exploitation to iteratively refine Pareto-optimal sequences. MCTS integrates classifier-based rewards with search-tree expansion, overcoming gradient estimation challenges and data sparsity inherent to discrete spaces. Using PepTune, we generate diverse, chemically-modified peptides optimized for multiple therapeutic properties, including target binding affinity, membrane permeability, solubility, hemolysis, and non-fouling characteristics on various disease-relevant targets. In total, our results demonstrate that MCTS-guided discrete diffusion is a powerful and modular approach for multi-objective sequence design in discrete state spaces.

Despite recent advances in large language models, open-source models often struggle to consistently perform well on complex reasoning tasks. Existing ensemble methods, whether applied at the token or output levels, fail to address these challenges. In response, we present Language model Ensemble with Monte Carlo Tree Search (LE-MCTS), a novel framework for process-level ensembling of language models. LE-MCTS formulates step-by-step reasoning with an ensemble of language models as a Markov decision process. In this framework, states represent intermediate reasoning paths, while actions consist of generating the next reasoning step using one of the language models selected from a predefined pool. Guided by a process-based reward model, LE-MCTS performs a tree search over the reasoning steps generated by different language models, identifying the most accurate reasoning chain. Experimental results on five mathematical reasoning benchmarks demonstrate that our approach outperforms both single language model decoding algorithms and language model ensemble methods. Notably, LE-MCTS improves performance by 3.6% and 4.3% on the MATH and MQA datasets, respectively, highlighting its effectiveness in solving complex reasoning problems.

Autonomous agents have demonstrated significant potential in automating complex multistep decision-making tasks. However, even state-of-the-art vision-language models (VLMs), such as GPT-4o, still fall short of human-level performance, particularly in intricate web environments and long-horizon planning tasks. To address these limitations, we introduce Reflective Monte Carlo Tree Search (R-MCTS), a novel test-time algorithm designed to enhance the ability of AI agents, e.g., powered by GPT-4o, to explore decision space on the fly. R-MCTS extends traditional MCTS by 1) incorporating contrastive reflection, allowing agents to learn from past interactions and dynamically improve their search efficiency; and 2) using multi-agent debate to provide reliable state evaluation. Moreover, we improve the agent's performance by fine-tuning GPT-4o through self-learning, using R-MCTS generated tree traversals without any human-provided labels. On the challenging VisualWebArena benchmark, our GPT-4o-based R-MCTS agent achieves a 6% to 30% relative improvement across various tasks compared to the previous state-of-the-art. Additionally, we show that the knowledge gained from test-time search can be effectively transferred back to GPT-4o via fine-tuning. The fine-tuned GPT-4o matches 97% of R-MCTS's performance while reducing compute usage by a factor of four at test time. Furthermore, qualitative results reveal that the fine-tuned GPT-4o model demonstrates the ability to explore the environment, evaluate a state, and backtrack to viable ones when it detects that the current state cannot lead to success. Moreover, our work demonstrates the compute scaling properties in both training - data collection with R-MCTS - and testing time. These results suggest a promising research direction to enhance VLMs' reasoning and planning capabilities for agentic applications via test-time search and self-learning.

We propose SC-MCTS*: a novel Monte Carlo Tree Search (MCTS) reasoning algorithm for Large Language Models (LLMs), significantly improves both reasoning accuracy and speed. Our motivation comes from: 1. Previous MCTS LLM reasoning works often overlooked its biggest drawback--slower speed compared to CoT; 2. Previous research mainly used MCTS as a tool for LLM reasoning on various tasks with limited quantitative analysis or ablation studies of its components from reasoning interpretability perspective. 3. The reward model is the most crucial component in MCTS, however previous work has rarely conducted in-depth study or improvement of MCTS's reward models. Thus, we conducted extensive ablation studies and quantitative analysis on components of MCTS, revealing the impact of each component on the MCTS reasoning performance of LLMs. Building on this, (i) we designed a highly interpretable reward model based on the principle of contrastive decoding and (ii) achieved an average speed improvement of 51.9% per node using speculative decoding. Additionally, (iii) we improved UCT node selection strategy and backpropagation used in previous works, resulting in significant performance improvement. We outperformed o1-mini by an average of 17.4% on the Blocksworld multi-step reasoning dataset using Llama-3.1-70B with SC-MCTS*. Our code is available at https://github.com/zitian-gao/SC-MCTS.