arXiv subjects

Yanchen Deng

Publications and source records attributed to Yanchen Deng.

16 recordsLinked to original sources

arXiv2026

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem. Existing LLM-based agents automate only the initial planning stage, producing a full execution plan upfront and leaving all subsequent adaptation to hand-crafted rules. As a result, these workflows remain fragile, do not generalize well beyond pre-planned scenarios, and often require expert intervention when failures or unexpected intermediate results require changes to the calculation path. Here, we introduce AutoDFT, a closed-loop multi-agent framework that embeds LLM reasoning into every stage of the DFT lifecycle, where a strategic planner produces a skeletal plan of step objectives; a step planner generates numerical parameters just in time from preceding results; and a monitor-recover-reflect cycle diagnoses failures, repairs them, and revises the plan when the evidence justifies it. We demonstrate both breadth and depth: breadth on VASPBench, a purpose-built benchmark spanning 34 tasks and 9 DFT calculation types, where AutoDFT achieves 94.1% task-level success with GPT-5.2; and depth on established materials databases, where AutoDFT produces quantitatively reliable property predictions across electronic, magnetic, and energetic properties. By closing the loop between planning and execution, AutoDFT enables experimentalists without deep computational expertise to obtain reliable first-principles results.

cond-mat.mtrl-sci↗

arXiv2026

MIND-Skill: Quality-Guaranteed Skill Generation via Multi-Agent Induction and Deduction

Large language model (LLM) powered AI agents have emerged as a promising paradigm for autonomous problem-solving, yet they continue to struggle with complex, multi-step real-world tasks that demand domain-specific procedural knowledge. Reusable agent skills, which encapsulate successful problem-solving strategies, offer a natural remedy by enabling agents to build on prior experience. However, curating such skills has largely remained a manual endeavor, requiring human experts to distill rich domain knowledge into actionable guidelines. In this work, we present $\textbf{M}$ulti-agent $\textbf{IN}$duction and $\textbf{D}$eduction for $\textbf{Skill}$s ($\textbf{MIND-Skill}$), a framework that automatically induces generalizable skills from successful trajectories with robust quality guarantees. MIND-Skill consists of an induction agent which is tasked to abstract reusable skills from successful trajectories, and a deduction agent which aims to reconstruct trajectories by following the induced skills. To guarantee the quality of the generated skills, we introduce a reconstruction loss that compares input and reconstructed trajectories, an outcome loss that enforces the correctness of the reconstructed trajectories, and a rubric loss that assesses the documentation quality and regularizes the abstraction level of the generated skills according to predefined criteria. These textual losses are jointly optimized with TextGrad, and the resulting skills are evaluated on held-out tasks unseen during optimization. Experiments on AppWorld and BFCL-v3 show that MIND-Skill consistently outperforms concurrent skill generation methods.

cs.AI↗

arXiv2025

MATAI: A Generalist Machine Learning Framework for Property Prediction and Inverse Design of Advanced Alloys

The discovery of advanced metallic alloys is hindered by vast composition spaces, competing property objectives, and real-world constraints on manufacturability. Here we introduce MATAI, a generalist machine learning framework for property prediction and inverse design of as-cast alloys. MATAI integrates a curated alloy database, deep neural network-based property predictors, a constraint-aware optimization engine, and an iterative AI-experiment feedback loop. The framework estimates key mechanical propertie, sincluding density, yield strength, ultimate tensile strength, and elongation, directly from composition, using multi-task learning and physics-informed inductive biases. Alloy design is framed as a constrained optimization problem and solved using a bi-level approach that combines local search with symbolic constraint programming. We demonstrate MATAI's capabilities on the Ti-based alloy system, a canonical class of lightweight structural materials, where it rapidly identifies candidates that simultaneously achieve lower density (<4.45 g/cm3), higher strength (>1000 MPa) and appreciable ductility (>5%) through only seven iterations. Experimental validation confirms that MATAI-designed alloys outperform commercial references such as TC4, highlighting the framework's potential to accelerate the discovery of lightweight, high-performance materials under real-world design constraints.

cond-mat.mtrl-sci↗

arXiv2025

Let's Revise Step-by-Step: A Unified Local Search Framework for Code Generation with LLMs

Large Language Models (LLMs) with inference-time scaling techniques show promise for code generation, yet face notable efficiency and scalability challenges. Construction-based tree-search methods suffer from rapid growth in tree size, high token consumption, and lack of anytime property. In contrast, improvement-based methods offer better performance but often struggle with uninformative reward signals and inefficient search strategies. In this work, we propose \textbf{ReLoc}, a unified local search framework which effectively performs step-by-step code revision. Specifically, ReLoc explores a series of local revisions through four key algorithmic components: initial code drafting, neighborhood code generation, candidate evaluation, and incumbent code updating, each of which can be instantiated with specific decision rules to realize different local search algorithms such as Hill Climbing (HC) or Genetic Algorithm (GA). Furthermore, we develop a specialized revision reward model that evaluates code quality based on revision distance to produce fine-grained preferences that guide the local search toward more promising candidates. Finally, our extensive experimental results demonstrate that our approach achieves superior performance across diverse code generation tasks, significantly outperforming both construction-based tree search as well as the state-of-the-art improvement-based code generation methods.

cs.CL↗

arXiv2025

GDBA Revisited: Unleashing the Power of Guided Local Search for Distributed Constraint Optimization

Local search is an important class of incomplete algorithms for solving Distributed Constraint Optimization Problems (DCOPs) but it often converges to poor local optima. While Generalized Distributed Breakout Algorithm (GDBA) provides a comprehensive rule set to escape premature convergence, its empirical benefits remain marginal on general-valued problems. In this work, we systematically examine GDBA and identify three factors that potentially lead to its inferior performance, i.e., over-aggressive constraint violation conditions, unbounded penalty accumulation, and uncoordinated penalty updates. To address these issues, we propose Distributed Guided Local Search (DGLS), a novel GLS framework for DCOPs that incorporates an adaptive violation condition to selectively penalize constraints with high cost, a penalty evaporation mechanism to control the magnitude of penalization, and a synchronization scheme for coordinated penalty updates. We theoretically show that the penalty values are bounded, and agents play a potential game in DGLS. Extensive empirical results on various benchmarks demonstrate the great superiority of DGLS over state-of-the-art baselines. Compared to Damped Max-sum with high damping factors, our DGLS achieves competitive performance on general-valued problems, and outperforms by significant margins on structured problems in terms of anytime results.

cs.AI↗

arXiv2025

Autonomous Multi-objective Alloy Design through Simulation-guided Optimization

Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerated parts of this process, unifying scientific knowledge, scalable search, and experimental confirmation into a data-efficient workflow remains challenging. Here, we present AutoMAT, a hierarchical autonomous framework spanning ideation to experimental validation. Integrating large language models, automated CALPHAD simulations, residual-learning-based correction, and AI-guided optimization, AutoMAT translates design targets into candidate alloys, refines compositions through closed-loop computational search, and validates results experimentally without hand-curated datasets. Targeting lightweight, high-strength alloys, AutoMAT identifies a titanium alloy 8.1% less dense and 13.0% stronger than the aerospace benchmark Ti-185, achieving the highest specific strength among benchmarked systems. In a second case, AutoMAT discovers a high-entropy alloy with 28.2% higher yield strength than the baseline while preserving high ductility. AutoMAT compresses alloy discovery from years to weeks, establishing a generalizable route toward autonomous materials design.

cond-mat.mtrl-sci↗

arXiv2025

Nondeterministic Polynomial-time Problem Challenge: An Ever-Scaling Reasoning Benchmark for LLMs

Reasoning is the fundamental capability of large language models (LLMs). Due to the rapid progress of LLMs, there are two main issues of current benchmarks: i) these benchmarks can be crushed in a short time (less than 1 year), and ii) these benchmarks may be easily hacked. To handle these issues, we propose the ever-scalingness for building the benchmarks which are scaling over complexity against crushing, instance against hacking and exploitation, oversight for easy verification, and coverage for real-world relevance. This paper presents Nondeterministic Polynomial-time Problem Challenge (NPPC), an ever-scaling reasoning benchmark for LLMs. Specifically, the NPPC has three main modules: i) npgym, which provides a unified interface of 25 well-known NP-complete problems and can generate any number of instances with any levels of complexities, ii) npsolver, which provides a unified interface to evaluate the problem instances with both online and offline models via APIs and local deployments, respectively, and iii) npeval, which provides the comprehensive and ready-to-use tools to analyze the performances of LLMs over different problems, the number of tokens, the reasoning errors and the solution errors. Extensive experiments over widely-used LLMs demonstrate: i) NPPC can successfully decrease the performances of advanced LLMs to below 10%, demonstrating that NPPC is not crushed by current models, ii) DeepSeek-R1, Claude-3.7-Sonnet, and o1/o3-mini are the most powerful LLMs, and iii) the numbers of tokens in the advanced LLMs, e.g., Claude-3.7-Sonnet and DeepSeek-R1, are observed first to increase and then decrease when the problem instances become more and more difficult. Through continuously scaling analysis, NPPC can provide critical insights into the limits of LLMs' reasoning capabilities, exposing fundamental limitations and suggesting future directions for further improvements.

cs.AI↗

arXiv2024

Q*: Improving Multi-step Reasoning for LLMs with Deliberative Planning

Large Language Models (LLMs) have demonstrated impressive capability in many natural language tasks. However, the auto-regressive generation process makes LLMs prone to produce errors, hallucinations and inconsistent statements when performing multi-step reasoning. In this paper, by casting multi-step reasoning of LLMs as a heuristic search problem, we aim to alleviate the pathology by introducing Q*, a general, versatile and agile framework for guiding LLMs decoding process with deliberative planning. By learning a plug-and-play Q-value model as heuristic function for estimating expected future rewards, our Q* can effectively guide LLMs to select the most promising next reasoning step without fine-tuning LLMs for the current task, which avoids the significant computational overhead and potential risk of performance degeneration on other tasks. Extensive experiments on GSM8K, MATH and MBPP demonstrate the superiority of our method, contributing to improving the reasoning performance of existing open-source LLMs.

cs.AI↗

arXiv2023

Exploring Leximin Principle for Fair Core-Selecting Combinatorial Auctions: Payment Rule Design and Implementation

Core-selecting combinatorial auctions (CAs) restrict the auction result in the core such that no coalitions could improve their utilities by engaging in collusion. The minimum-revenue-core (MRC) rule is a widely used core-selecting payment rule to maximize the total utilities of all bidders. However, the MRC rule can suffer from severe unfairness since it ignores individuals' utilities. To address this limitation, we propose to explore the leximin principle to achieve fairness in core-selecting CAs since the leximin principle prefers to maximize the utility of the worst-off; the resulting bidder-leximin-optimal (BLO) payment rule is then theoretically analyzed and an effective algorithm is further provided to compute the BLO outcome. Moreover, we conduct extensive experiments to show that our algorithm returns fairer utility distributions and is faster than existing algorithms of core-selecting payment rules.

cs.GT↗

arXiv2022

Deep Attentive Belief Propagation: Integrating Reasoning and Learning for Solving Constraint Optimization Problems

Belief Propagation (BP) is an important message-passing algorithm for various reasoning tasks over graphical models, including solving the Constraint Optimization Problems (COPs). It has been shown that BP can achieve state-of-the-art performance on various benchmarks by mixing old and new messages before sending the new one, i.e., damping. However, existing methods of tuning a static damping factor for BP not only are laborious but also harm their performance. Moreover, existing BP algorithms treat each variable node's neighbors equally when composing a new message, which also limits their exploration ability. To address these issues, we seamlessly integrate BP, Gated Recurrent Units (GRUs), and Graph Attention Networks (GATs) within the message-passing framework to reason about dynamic weights and damping factors for composing new BP messages. Our model, Deep Attentive Belief Propagation (DABP), takes the factor graph and the BP messages in each iteration as the input and infers the optimal weights and damping factors through GRUs and GATs, followed by a multi-head attention layer. Furthermore, unlike existing neural-based BP variants, we propose a novel self-supervised learning algorithm for DABP with a smoothed solution cost, which does not require expensive training labels and also avoids the common out-of-distribution issue through efficient online learning. Extensive experiments show that our model significantly outperforms state-of-the-art baselines.

cs.AI↗

arXiv2021

Pretrained Cost Model for Distributed Constraint Optimization Problems

Distributed Constraint Optimization Problems (DCOPs) are an important subclass of combinatorial optimization problems, where information and controls are distributed among multiple autonomous agents. Previously, Machine Learning (ML) has been largely applied to solve combinatorial optimization problems by learning effective heuristics. However, existing ML-based heuristic methods are often not generalizable to different search algorithms. Most importantly, these methods usually require full knowledge about the problems to be solved, which are not suitable for distributed settings where centralization is not realistic due to geographical limitations or privacy concerns. To address the generality issue, we propose a novel directed acyclic graph representation schema for DCOPs and leverage the Graph Attention Networks (GATs) to embed graph representations. Our model, GAT-PCM, is then pretrained with optimally labelled data in an offline manner, so as to construct effective heuristics to boost a broad range of DCOP algorithms where evaluating the quality of a partial assignment is critical, such as local search or backtracking search. Furthermore, to enable decentralized model inference, we propose a distributed embedding schema of GAT-PCM where each agent exchanges only embedded vectors, and show its soundness and complexity. Finally, we demonstrate the effectiveness of our model by combining it with a local search or a backtracking search algorithm. Extensive empirical evaluations indicate that the GAT-PCM-boosted algorithms significantly outperform the state-of-the-art methods in various benchmarks. The pretrained model is available at https://github.com/dyc941126/GAT-PCM.

cs.AI↗

arXiv2020

RMB-DPOP: Refining MB-DPOP by Reducing Redundant Inferences

MB-DPOP is an important complete algorithm for solving Distributed Constraint Optimization Problems (DCOPs) by exploiting a cycle-cut idea to implement memory-bounded inference. However, each cluster root in the algorithm is responsible for enumerating all the instantiations of its cycle-cut nodes, which would cause redundant inferences when its branches do not have the same cycle-cut nodes. Additionally, a large number of cycle-cut nodes and the iterative nature of MB-DPOP further exacerbate the pathology. As a result, MB-DPOP could suffer from huge coordination overheads and cannot scale up well. Therefore, we present RMB-DPOP which incorporates several novel mechanisms to reduce redundant inferences and improve the scalability of MB-DPOP. First, using the independence among the cycle-cut nodes in different branches, we distribute the enumeration of instantiations into different branches whereby the number of nonconcurrent instantiations reduces significantly and each branch can perform memory bounded inference asynchronously. Then, taking the topology into the consideration, we propose an iterative allocation mechanism to choose the cycle-cut nodes that cover a maximum of active nodes in a cluster and break ties according to their relative positions in a pseudo-tree. Finally, a caching mechanism is proposed to further reduce unnecessary inferences when the historical results are compatible with the current instantiations. We theoretically show that with the same number of cycle-cut nodes RMB-DPOP requires as many messages as MB-DPOP in the worst case and the experimental results show our superiorities over the state-of-the-art.

cs.MA↗

arXiv2019

HS-CAI: A Hybrid DCOP Algorithm via Combining Search with Context-based Inference

Search and inference are two main strategies for optimally solving Distributed Constraint Optimization Problems (DCOPs). Recently, several algorithms were proposed to combine their advantages. Unfortunately, such algorithms only use an approximated inference as a one-shot preprocessing phase to construct the initial lower bounds which lead to inefficient pruning under the limited memory budget. On the other hand, iterative inference algorithms (e.g., MB-DPOP) perform a context-based complete inference for all possible contexts but suffer from tremendous traffic overheads. In this paper, $(i)$ hybridizing search with context-based inference, we propose a complete algorithm for DCOPs, named {HS-CAI} where the inference utilizes the contexts derived from the search process to establish tight lower bounds while the search uses such bounds for efficient pruning and thereby reduces contexts for the inference. Furthermore, $(ii)$ we introduce a context evaluation mechanism to select the context patterns for the inference to further reduce the overheads incurred by iterative inferences. Finally, $(iii)$ we prove the correctness of our algorithm and the experimental results demonstrate its superiority over the state-of-the-art.

cs.MA↗

arXiv2019

A Generic Approach for Accelerating Belief Propagation based DCOP Algorithms via A Branch-and-Bound Technique

Belief propagation approaches, such as Max-Sum and its variants, are a kind of important methods to solve large-scale Distributed Constraint Optimization Problems (DCOPs). However, for problems with n-ary constraints, these algorithms face a huge challenge since their computational complexity scales exponentially with the number of variables a function holds. In this paper, we present a generic and easy-to-use method based on a branch-and-bound technique to solve the issue, called Function Decomposing and State Pruning (FDSP). We theoretically prove that FDSP can provide monotonically non-increasing upper bounds and speed up belief propagation based DCOP algorithms without an effect on solution quality. Also, our empirically evaluation indicates that FDSP can reduce 97\% of the search space at least and effectively accelerate Max-Sum, compared with the state-of-the-art.

cs.MA↗

arXiv2019

AsymDPOP: Complete Inference for Asymmetric Distributed Constraint Optimization Problems

Asymmetric distributed constraint optimization problems (ADCOPs) are an emerging model for coordinating agents with personal preferences. However, the existing inference-based complete algorithms which use local eliminations cannot be applied to ADCOPs, as the parent agents are required to transfer their private functions to their children. Rather than disclosing private functions explicitly to facilitate local eliminations, we solve the problem by enforcing delayed eliminations and propose AsymDPOP, the first inference-based complete algorithm for ADCOPs. To solve the severe scalability problems incurred by delayed eliminations, we propose to reduce the memory consumption by propagating a set of smaller utility tables instead of a joint utility table, and to reduce the computation efforts by sequential optimizations instead of joint optimizations. The empirical evaluation indicates that AsymDPOP significantly outperforms the state-of-the-arts, as well as the vanilla DPOP with PEAV formulation.

cs.MA↗

arXiv2019

PT-ISABB: A Hybrid Tree-based Complete Algorithm to Solve Asymmetric Distributed Constraint Optimization Problems

Asymmetric Distributed Constraint Optimization Problems (ADCOPs) have emerged as an important formalism in multi-agent community due to their ability to capture personal preferences. However, the existing search-based complete algorithms for ADCOPs can only use local knowledge to compute lower bounds, which leads to inefficient pruning and prohibits them from solving large scale problems. On the other hand, inference-based complete algorithms (e.g., DPOP) for Distributed Constraint Optimization Problems (DCOPs) require only a linear number of messages, but they cannot be directly applied into ADCOPs due to a privacy concern. Therefore, in the paper, we consider the possibility of combining inference and search to effectively solve ADCOPs at an acceptable loss of privacy. Specifically, we propose a hybrid complete algorithm called PT-ISABB which uses a tailored inference algorithm to provide tight lower bounds and a tree-based complete search algorithm to exhaust the search space. We prove the correctness of our algorithm and the experimental results demonstrate its superiority over other state-of-the-art complete algorithms.

cs.MA↗