arXiv Machine Learning By Mauricio Montes, Gregoire Sergeant-Perthuis

Reduction of Probabilistic Chemical Reaction Networks

Read the original on arXiv Machine Learning →

arXiv:2606. 27737v1 Announce Type: new Abstract: Programming adaptive behaviors at the cellular level is a long-standing goal that raises the question of how probabilistic computation can be implemented in biochemical systems.

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

arXiv Machine Learning
Aug 7

RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction

arXiv:2608. 06259v1 Announce Type: new Abstract: Reaction yield prediction remains challenging because labeled data are scarce and reaction space is both combinatorially large and sparsely populated, limiting the generalization of existing reaction representations.

By Yiting Zheng, Cheng Fang, Anthony Donofrio, Haote Li
arXiv AI
Jul 10

Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses

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