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.
By Sarina Kopf, Cristina Nevado, Philippe Schwaller
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:2508.10970v2 Announce Type: replace-cross
Abstract: Bioprocesses are central to modern biotechnology, enabling sustainable production of pharmaceuticals, specialty chemicals, cosmetics, and foo...
By Adrian Martens, Mathias Neufang, Alessandro Butt\'e, Moritz von Stosch, Antonio del Rio Chanona, Laura Marie Helleckes
arXiv:2608. 11483v1 Announce Type: new Abstract: Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints.
By Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland, Matthew Hart, Steini Davidsson, Angelos Angelopoulos, Ron Alterovitz, Marcello DeLuca, Alexander Tropsha
arXiv:2607. 10669v1 Announce Type: new Abstract: Bayesian optimization is increasingly used to guide data-efficient experimentation in chemistry, materials science, and related laboratory settings, but its practical performance depends strongly on how well surrogate-model assumptions match the geometry and noise structure of the underlying objective.
By L. A. Zhukov, E. V. Shaburova, D. V. Antonets
The paper introduces a method that learns dynamic reaction representations directly from textual descriptions using a fine‑tuned language model coupled with Gaussian process surrogates. This approach enables multi‑objective Bayesian optimisation for chemical reactions, achieving faster convergence than traditional descriptor libraries or one‑hot encodings across nickel‑, palladium‑, and iridium‑catalysed systems. Prospective experiments on a palladium‑catalysed cyanation and an asymmetric hydrogenation produced high‑yield, high‑enantiomeric‑excess conditions after only two rounds of high‑throughput testing, translating directly to gram‑scale synthesis.
By Joshua W. Sin, David Ming Segura, Bojana Rankovi\'c, Siu Lun Chau, Marius D. R. Lutz, Andrea Anelli, Ryan P. Burwood, Kurt P\"untener, Maximilian J. Notheis, Raphael Bigler, Philippe Schwaller