דינמיות של דגמי שפה לאופטימיזציה של תגובות כימיות

תקציר מקורי באנגליתarXiv:2609.11790v1 Announce Type: new Abstract: 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 components. For structurally and functionally diverse components, it is therefore unclear what a shared representation should contain. Constructing such a representation is itself a challenging research undertaking that must be revisited for each new reaction system. Here we bypass this step by learning the reaction representation dynamically from text.