arXiv Machine Learning

Beyond the Node: Clade-level Selection for Efficient MCTS in Automatic Heuristic Design

arXiv:2602. 00549v2 Announce Type: replace Abstract: While Monte Carlo Tree Search (MCTS) shows promise in Large Language Model (LLM) based Automatic Heuristic Design (AHD), it suffers from a critical over-exploitation tendency under the limited computational budgets required for heuristic evaluation.

arXiv Machine Learning
Jun 26

Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space

arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.

By Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj, Constance Kraay, Joana Reis, Felix Strieth-Kalthoff, Haribabu Arthanari
arXiv AI
Jun 10

Towards Diverse Scientific Hypothesis Search with Large Language Models

arXiv:2606. 10587v1 Announce Type: cross Abstract: Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses.

By Haorui Wang, Parshin Shojaee, Kazem Meidani, Kunyang Sun, Jos\'e Miguel Hern\'andez-Lobato, Teresa Head-Gordon, Jiajun He, Chandan K. Reddy, Chao Zhang, Yuanqi Du
Hugging Face Trending Papers
Jun 1

Two-Fidelity Best-Action Identification for Stochastic Minimax Tree

We study fixed-confidence best-action identification (BAI) in stochastic minimax trees. This problem is increasingly relevant in modern AI planning, where deep minimax search and Monte Carlo Tree Search (MCTS) with language model long rollouts face a fundamental tradeoff: heuristic evaluations are cheap but biased, while accurate rollouts are reliable but prohibitively expensive.

arXiv Machine Learning
2d ago

Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

arXiv:2608. 15669v1 Announce Type: new Abstract: Scientific discovery often involves optimising expensive-to-evaluate objectives over vast, structured, and open-ended hypothesis spaces, such as molecules, protein sequences, and computer programs.

By Zhongwei Yu, Yan Song, Xue Yan, Anjie Liu, Xingyu Lu, Yihang Chen, Huichi Zhou, Siyuan Guo, Luoyang Sun, Sihan Chen, Xiangning Yu, Jun Wang