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Showing 101–150 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
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
Knowledge-aware contrastive heterogeneous molecular graph learning—0
Knowledge-aware Contrastive Molecular Graph Learning—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
Learning multi-scale functional representations of proteins from single-cell microscopy data—0
Generation of 3D Molecules in Pockets via Language Model—0
Mayer-homology learning prediction of protein-ligand binding affinities—0
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations—0
Meta-QSAR: a large-scale application of meta-learning to drug design and discovery—0
Multilingual Molecular Representation Learning via Contrastive Pre-training—0
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning—0
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning—0
Molecular design method based on novel molecular representation and variational auto-encoder—0
Molecular Joint Representation Learning via Multi-modal Information—0
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability—0
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures—0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures—0
Multi-Modal Molecular Representation Learning via Structure Awareness—0
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
Persistent Dirac for molecular representation—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
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