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molecular representation

Papers

Showing 161168 of 168 papers

TitleStatusHype
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational AutoencoderCode0
Multi-View Self-Attention for Interpretable Drug-Target Interaction PredictionCode0
Neural networks and kernel ridge regression for excited states dynamics of CH_2NH_2^+: From single-state to multi-state representations and multi-property machine learning models0
Generative Models for Automatic Chemical Design0
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling0
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization0
Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical RepresentationsCode0
Meta-QSAR: a large-scale application of meta-learning to drug design and discovery0
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