2 papers
cs.AI2025
ASKCOS: an open source software suite for synthesis planning
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong +16
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planni…
physics.chem-ph2024
Application of the Digital Annealer Unit in Optimizing Chemical Reaction Conditions for Enhanced Production Yields
Shih-Cheng Li, Pei-Hwa Wang, Jheng-Wei Su +5
Finding appropriate reaction conditions that yield high product rates in chemical synthesis is crucial for the chemical and pharmaceutical industries. However, due to the vast chem…