arXiv subjects

Hou Hei Lam

Publications and source records attributed to Hou Hei Lam.

6 recordsLinked to original sources

arXiv2026

FML-bench: A Controlled Study of AI Research Agent Strategies from the Perspective of Search Dynamics

AI research agents accelerate ML research by automating hypothesis generation, experimentation, and empirical refinement. Existing agent strategies range from greedy hill-climbing to tree search and evolutionary optimization, yet which strategy choices drive performance remains unclear. Answering this question requires a benchmark that separates agent strategy (e.g., search topology) from execution infrastructure (e.g., code editor), so that performance differences are attributable to strategy rather than infrastructure, and that provides process-level metrics beyond final scores to analyze exploration behaviors. Existing benchmarks offer limited support. We propose FML-Bench, a benchmark of 18 fundamental ML research tasks across 10 domains that separates agent strategy from execution infrastructure and defines 12 process-level behavioral metrics. Evaluating six representative agents, we find that: (1) strategy complexity alone does not guarantee strong performance: a simple greedy hill-climber nearly matches the best-performing tree-search agent, both well above the remaining agents; (2) our analysis suggests this pattern relates to improvement opportunity structure: greedy search tends to be more effective when opportunities are dense, while tree-search and evolutionary strategies tend to be more effective when opportunities are sparse; an adaptive agent built on this insight switches to broader exploration upon detecting improvement stagnation and outperforms the other six agents, lending initial support to this observation; and (3) process-level analysis reveals that early convergence and directionally focused exploration are significantly associated with final performance, while solution diversity and compute cost are not. Our benchmark is available at: https://github.com/qrzou/FML-bench.

cs.LG↗

arXiv2026

CycleChemist: A Dual-Pronged Machine Learning Framework for Organic Photovoltaic Discovery

Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion efficiencies (PCEs). Existing design strategies typically focus on either the donor or the acceptor alone, rather than using a unified approach capable of modeling both components. In this work, we introduce a dual machine learning framework for OPV discovery that combines predictive modeling with generative molecular design. We present the Organic Photovoltaic Donor Acceptor Dataset (OPV2D), the largest curated dataset of its kind, containing 2000 experimentally characterized donor acceptor pairs. Using this dataset, we develop the Organic Photovoltaic Classifier (OPVC) to predict whether a material exhibits OPV behavior, and a hierarchical graph neural network that incorporates multi task learning and donor acceptor interaction modeling. This framework includes the Molecular Orbital Energy Estimator (MOE2) for predicting HOMO and LUMO energy levels, and the Photovoltaic Performance Predictor (P3) for estimating PCE. In addition, we introduce the Material Generative Pretrained Transformer (MatGPT) to produce synthetically accessible organic semiconductors, guided by a reinforcement learning strategy with three objective policy optimization. By linking molecular representation learning with performance prediction, our framework advances data driven discovery of high performance OPV materials.

cond-mat.mtrl-sci↗

arXiv2026

FML-bench: Benchmarking Machine Learning Agents for Scientific Research

Large language models (LLMs) have sparked growing interest in machine learning research agents that can autonomously propose ideas and conduct experiments. However, existing benchmarks predominantly adopt an engineering-oriented perspective: they emphasize application-oriented tasks and evaluate primarily on final performance and computational cost, overlooking agents' research processes and limiting assessment of their capabilities in scientific research settings. To more comprehensively evaluate agents in scientific research settings, we introduce FML-bench, a benchmark comprising 8 diverse and fundamental ML research tasks, and further propose complementary metrics, notably Exploration Diversity, which quantifies the variance of proposals across iterations and reveals how exploration patterns influence research outcomes. We evaluate state-of-the-art research agents on FML-bench, showing that agents employing broad exploration strategies exhibit higher exploration diversity and achieve superior performance, and that exploration diversity positively correlates with performance improvements across multiple tasks. We hope these findings and our benchmark inform future agent design and support the community in further investigating agent behavior. Our benchmark is available at https://github.com/qrzou/FML-bench.

cs.CL↗

arXiv2025

ValuePilot: A Two-Phase Framework for Value-Driven Decision-Making

Personalized decision-making is essential for human-AI interaction, enabling AI agents to act in alignment with individual users' value preferences. As AI systems expand into real-world applications, adapting to personalized values beyond task completion or collective alignment has become a critical challenge. We address this by proposing a value-driven approach to personalized decision-making. Human values serve as stable, transferable signals that support consistent and generalizable behavior across contexts. Compared to task-oriented paradigms driven by external rewards and incentives, value-driven decision-making enhances interpretability and enables agents to act appropriately even in novel scenarios. We introduce ValuePilot, a two-phase framework consisting of a dataset generation toolkit (DGT) and a decision-making module (DMM). DGT constructs diverse, value-annotated scenarios from a human-LLM collaborative pipeline. DMM learns to evaluate actions based on personal value preferences, enabling context-sensitive, individualized decisions. When evaluated on previously unseen scenarios, DMM outperforms strong LLM baselines, including GPT-5, Claude-Sonnet-4, Gemini-2-flash, and Llama-3.1-70b, in aligning with human action choices. Our results demonstrate that value-driven decision-making is an effective and extensible engineering pathway toward building interpretable, personalized AI agents.

cs.AI↗

arXiv2025

Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning

Organic photovoltaic (OPV) materials offer a promising avenue toward cost-effective solar energy utilization. However, optimizing donor-acceptor (D-A) combinations to achieve high power conversion efficiency (PCE) remains a significant challenge. In this work, we propose a framework that integrates large-scale pretraining of graph neural networks (GNNs) with a GPT-2 (Generative Pretrained Transformer 2)-based reinforcement learning (RL) strategy to design OPV molecules with potentially high PCE. This approach produces candidate molecules with predicted efficiencies approaching 21\%, although further experimental validation is required. Moreover, we conducted a preliminary fragment-level analysis to identify structural motifs recognized by the RL model that may contribute to enhanced PCE, thus providing design guidelines for the broader research community. To facilitate continued discovery, we are building the largest open-source OPV dataset to date, expected to include nearly 3,000 donor-acceptor pairs. Finally, we discuss plans to collaborate with experimental teams on synthesizing and characterizing AI-designed molecules, which will provide new data to refine and improve our predictive and generative models.

cs.LG↗

arXiv2025

ValuePilot: A Two-Phase Framework for Value-Driven Decision-Making

Despite recent advances in artificial intelligence (AI), it poses challenges to ensure personalized decision-making in tasks that are not considered in training datasets. To address this issue, we propose ValuePilot, a two-phase value-driven decision-making framework comprising a dataset generation toolkit DGT and a decision-making module DMM trained on the generated data. DGT is capable of generating scenarios based on value dimensions and closely mirroring real-world tasks, with automated filtering techniques and human curation to ensure the validity of the dataset. In the generated dataset, DMM learns to recognize the inherent values of scenarios, computes action feasibility and navigates the trade-offs between multiple value dimensions to make personalized decisions. Extensive experiments demonstrate that, given human value preferences, our DMM most closely aligns with human decisions, outperforming Claude-3.5-Sonnet, Gemini-2-flash, Llama-3.1-405b and GPT-4o. This research is a preliminary exploration of value-driven decision-making. We hope it will stimulate interest in value-driven decision-making and personalized decision-making within the community.

cs.AI↗