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molecular representation

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Showing 151–168 of 168 papers

TitleStatusHype
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property PredictionCode0
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction—0
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural NetworksCode0
Knowledge-aware Contrastive Molecular Graph Learning—0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Conformation-Guided Molecular Representation with Hamiltonian Neural Networks—0
Reprogramming Language Models for Molecular Representation Learning—0
Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction—0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
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 models—0
Generative Models for Automatic Chemical Design—0
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling—0
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization—0
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 discovery—0
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