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5 results in Keywords: contrastive learning

Biological and Medicinal Chemistry

Activity Cliff-Informed Contrastive Learning for Molecular Property Prediction

WANXIANG SHEN, Chao Cui, Xiaorui Su, Zaixi Zhang, Alejandro Velez-Arce, Jianming Wang, Xiang Cheng Shi, Yan Bing Zhang, Jie Wu, Yu Zong Chen, Marinka Zitnik

Version 2 posted 07 November 2024

770

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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

723

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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

430

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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

1,011

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Theoretical and Computational Chemistry

Large Language Models in Drug Discovery: A Survey

Raghad AbuNasser

Version 1 posted 03 October 2024

213

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