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.
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.
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.
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.
arXiv:2510. 24380v2 Announce Type: replace Abstract: Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts.
arXiv:2607. 23404v1 Announce Type: new Abstract: Self-driving laboratories increasingly rely on multi-fidelity Bayesian optimization (MFBO) to balance cheap, approximate evaluations against scarce, expensive ones, with a predictive surrogate at its core.
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.
arXiv:2606. 26728v1 Announce Type: new Abstract: Scientific discovery is fundamentally an optimization problem, defined by a vast "state space" of theories and experiments, and an evaluation criterion based on quality, novelty, and validity.
arXiv:2608. 06961v1 Announce Type: new Abstract: Early-stage molecular design is an iterative process, not just a task of generating molecules.
Scientific discovery is fundamentally an optimization problem, defined by a vast "state space" of theories and experiments, and an evaluation criterion based on quality, novelty, and validity. Large language models (LLMs) have enabled automated exploration of this space, but we argue that simultaneous modification of the evaluation criteria is equally important.
arXiv:2606. 02863v1 Announce Type: new Abstract: AI-Driven Research Systems (ADRS) -- systems coupling LLMs with automated evaluation to discover algorithms, proofs, and designs -- are being optimized and adopted across domains, but the tools to analyze them have not kept pace.
arXiv:2606. 04579v1 Announce Type: new Abstract: While Process Reward Models (PRMs) have achieved remarkable success in mathematical reasoning, their application in complex scientific domains-such as biology, chemistry, and physics remains largely unexplored.
arXiv:2606. 08850v1 Announce Type: cross Abstract: Inference-Time Scaling (ITS) has largely succeeded in verifiable domains like math and coding, where cheap verification enables scalable output selection.