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molecular representation

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Showing 101–125 of 168 papers

TitleStatusHype
Attention-wise masked graph contrastive learning for predicting molecular property—0
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models—0
Can Molecular Evolution Mechanism Enhance Molecular Representation?—0
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction—0
Conformation-Guided Molecular Representation with Hamiltonian Neural Networks—0
Deep Molecular Representation Learning via Fusing Physical and Chemical Information—0
Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction—0
Does GNN Pretraining Help Molecular Representation?—0
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction—0
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning—0
Evaluating the roughness of structure-property relationships using pretrained molecular representations—0
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models—0
FARM: Functional Group-Aware Representations for Small Molecules—0
FineMolTex: Towards Fine-grained Molecular Graph-Text Pre-training—0
FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning—0
Generative Models for Automatic Chemical Design—0
GenMol: A Drug Discovery Generalist with Discrete Diffusion—0
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction—0
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining—0
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations—0
Graph Multi-Similarity Learning for Molecular Property Prediction—0
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules—0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
HiGraphDTI: Hierarchical Graph Representation Learning for Drug-Target Interaction Prediction—0
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