arXiv Machine Learning June 26, 2026 By Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj, Constance Kraay, Joana Reis, Felix Strieth-Kalthoff, Haribabu Arthanari

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

Read the original on arXiv Machine Learning →

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.

Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.

reinforcement-learning

arXiv Machine Learning

Jul 15

Sample Efficient Generative Optimization for Molecular Design

arXiv:2607. 12488v1 Announce Type: new Abstract: Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly.

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arXiv AI

Jun 18

Bayesian Anytime Pareto Set Identification for Multi-Objective Multi-Armed Bandits

arXiv:2606. 18785v1 Announce Type: cross Abstract: Identifying Pareto optimal solutions is critical to support multi-objective decision-making.

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arXiv Machine Learning

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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

llms

arXiv Machine Learning

Jul 7

APEX: Approximate-but-exhaustive search for ultra-large combinatorial synthesis libraries

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arXiv AI

Jun 2

Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling

arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).

By Guang Lin, Shikui Tu, Lei Xu

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