arXiv Machine Learning By Kevin Tirta Wijaya, Alston Lo, Michael Sun, Wojciech Matusik, Vahid Babaei

Scientific Discovery under Validation Congestion via Multi-Fidelity Pairwise Rankings

Read the original on arXiv Machine Learning →

The paper introduces PRISMS, a framework that uses expert pairwise rankings of varying fidelity to curate scientific designs without relying on data-intensive regression models. By escalating queries from lower- to higher-fidelity rankers based on Fisher-information, PRISMS improves discovery recall and reduces the number of screening rounds compared to regression-only and non‑escalated ranking methods. In optimization tasks, PRISMS outperforms Bayesian optimization by achieving higher hypervolume.

Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.

arXiv Machine Learning
Aug 18

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
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
Aug 6

Out-Of-The-Loop Multi-Fidelity Bayesian Optimization

arXiv:2608. 04113v1 Announce Type: cross Abstract: Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available.

By Gustavo Sutter, Hao Wang, Luis Ricardez-Sandoval, Pascal Poupart, Agustinus Kristiadi
arXiv Machine Learning
Aug 4

When May a Model Replace the Experiment? Audits, Licenses, and the Price of Trust in Surrogate-Driven Design

arXiv:2608. 01378v1 Announce Type: new Abstract: Design campaigns in chemistry, materials science, and machine learning share a bottleneck: determining how good a candidate truly is requires an expensive evaluation - an experiment, a first-principles simulation, or a full training run.

By Shuangxiu (Max), Ma (Zachary), Wenhe (Zachary), Zhao