Search

5 results in Keywords: Molecular machine learning

Theoretical and Computational Chemistry

Exposing the limitations of molecular machine learning with activity cliffs.

Derek van Tilborg, Alisa Alenicheva, Francesca Grisoni

Version 3 posted 30 August 2022

2,448

Downloads

1

Citations

Theoretical and Computational Chemistry

Multi-Label Classification Models for the Prediction of Cross-Coupling Reaction Conditions

Michael Maser, Alexander Cui, Serim Ryou, Travis DeLano, Yisong Yue, Sarah Reisman

Version 1 posted 15 October 2020

660

Downloads

Theoretical and Computational Chemistry

Improving Molecular Machine Learning Through Adaptive Subsampling with Active Learning

Yujing Wen, Zhixiong Li, Yan Xiang, Daniel Reker

Version 1 posted 13 February 2023

589

Downloads

1

Citations

Theoretical and Computational Chemistry

Interpretable Molecular Property Predictions Using Marginalized Graph Kernels

Yan Xiang, Yu-Hang Tang, Guang Lin, Daniel Reker

Version 1 posted 20 February 2023

394

Downloads

Theoretical and Computational Chemistry

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,038

Downloads