Search

5 results in Keywords: Contrastive Learning

Physical Chemistry

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

Mingjian Wen, Samuel M. Blau, Xiaowei Xie, Shyam Dwaraknath, Kristin A. Persson

Version 2 posted 11 January 2022

720

Downloads

Biological and Medicinal Chemistry

Online triplet contrastive learning enables efficient cliff awareness in molecular activity prediction

Wan Xiang Shen, Chao Cui, Xiang Cheng Shi, Yan Bing Zhang, Jie Wu, Yu Zong Chen

Version 1 posted 29 May 2023

493

Downloads

1

Citations

Inorganic Chemistry

Graph-Text Contrastive Learning of Inorganic Crystal Structure toward a Foundation Model of Inorganic Materials

Keisuke Ozawa, Teppei Suzuki, Shunsuke Tonogai, Tomoya Itakura

Version 6 posted 15 April 2024

976

Downloads

Analytical Chemistry

Self-supervised Clustering of Mass Spectrometry Imaging Data Using Contrastive Learning

Hang Hu, Jyothsna Padmakumar Bindu, Julia Laskin

Version 1 posted 09 August 2021

428

Downloads

Theoretical and Computational Chemistry

Large Language Models in Drug Discovery: A Survey

Raghad AbuNasser

Version 1 posted 03 October 2024

173

Downloads