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molecular representation

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Showing 51–100 of 168 papers

TitleStatusHype
MolSets: Molecular Graph Deep Sets Learning for Mixture Property ModelingCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraCode1
TrimNet: learning molecular representation from triplet messages for biomedicineCode1
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and TextCode1
Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and GenerationCode1
Graph-based Molecular Representation LearningCode1
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures—0
Substructure-Atom Cross Attention for Molecular Representation Learning—0
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation—0
3D Graph Contrastive Learning for Molecular Property Prediction—0
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information—0
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning—0
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces—0
A Comprehensive Review of Generative AI in Healthcare—0
Active Causal Learning for Decoding Chemical Complexities with Targeted Interventions—0
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs—0
Associative Learning Mechanism for Drug-Target Interaction Prediction—0
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning—0
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
Hyperbolic Molecular Representation Learning for Drug Repositioning—0
Image-Like Graph Representations for Improved Molecular Property Prediction—0
Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model—0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
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