Universal Model for Atoms (UMA) in Computational Asymmetric Catalysis: Comparing Enantioselectivity Predictions
Year: 2026
Type: preprint
Abstract: Universal model for atoms (UMA) was evaluated for predicting enantioselectivity through direct modeling of diastereomeric transition states via conformational ensemble averaging. Across two organocatalytic and two metal-catalyzed transformations, UMA produced experimental selectivity trend with accuracy within 1-2 kcal/mol identifying key structural features governing stereoinduction. Findings discussed here highlight the promise of UMA foundation models as efficient alternatives for expensive quantum chemical methods in mechanistic modeling while also revealing current scope and limitations.
Source: ChemRxiv
Authors: Soumik Das, Cyndi Qixin He, Yu-hong Lam
Institution: Merck & Co., Inc., Rahway, NJ, USA (United States)
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7214382302