arXiv:2609.14569v1 Announce Type: cross
Abstract: Constraining reaction rate coefficients is a central challenge in the development of explicit atmospheric chemical mechanisms, particularly for autox...
By Valery Ashu, Wenqing Peng, Zhi-Song Liu, Heikki Haario, Andreas Rupp, Taiwo Ashu, Petri Clusius, Lukas Pichelstorfer, Zihao Fu, Michael Boy
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:2607. 08003v1 Announce Type: cross Abstract: Catalysts are essential for sustainable chemical manufacturing, yet discovering novel architectures remains a bottleneck dominated by trial-and-error experimentation and computationally intensive screening.
By Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal, Jorin Dawidowicz, Chiezugolum Ijeoma Odilinye, Jesun Firoz, Liney Arnadottir, Simone Raugei, Johannes Lercher, Arnab Dutta
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
arXiv:2502. 18966v2 Announce Type: replace Abstract: General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation.
By Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Al\'an Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff
arXiv:2611.03699v2 Announce Type: replace-cross
Abstract: Locating competing reaction pathways is difficult when potential-energy gradients are unavailable. Here we present tReax_expedition, an energ...
By Chien-Chai Chang