Paper recorded by Signals 4 on 2026-09-10 in cs.LG. Abstract reproduced from arXiv; link to the original below.
Published 2026-09-10 on arXiv · recorded by Signals 4 on 2026-09-11
Category: cs.LG · 机器学习 · first seen 2026-09-11
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on how reaction components are represented. Established featurisations are either chemically uninformative, as with one-hot encodings, or, as with molecular descriptors, do not readily extend across chemically distinct com