Daniel Wigh

发表

A review of molecular representation in the age of machine learning

J. Goodman, A. Lapkin, Daniel S. Wigh, 2022, WIREs Computational Molecular Science.

Accelerated Chemical Reaction Optimization Using Multi-Task Learning

Mohammed I. Jeraal, Kobi C. Felton, G. Chessari, 2023, ACS central science.

Multi-task Bayesian Optimization of Chemical Reactions

Kobi C. Felton, A. Lapkin, Daniel S. Wigh, 2020 .

Quantitative In Silico Prediction of the Rate of Protodeboronation by a Mechanistic Density Functional Theory-Aided Algorithm

J. Goodman, A. Lapkin, P. Pasau, 2023, The journal of physical chemistry. A.