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09/20/2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening
Virtual screening of large compound libraries to identify potential hit ...
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04/10/2023
Neural Network Predicts Ion Concentration Profiles under Nanoconfinement
Modeling the ion concentration profile in nanochannel plays an important...
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10/25/2022
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property Prediction
Metal-Organic Frameworks (MOFs) are materials with a high degree of poro...
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02/19/2021
MolCLR: Molecular Contrastive Learning of Representations via Graph Neural Networks
Molecular machine learning bears promise for efficient molecule property...
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01/19/2021