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Property Prediction

Property prediction involves forecasting or estimating a molecule's inherent physical and chemical properties based on information derived from its structural characteristics. It facilitates high-throughput evaluation of an extensive array of molecular properties, enabling the virtual screening of compounds. Additionally, it provides the means to predict the unknown attributes of new molecules, thereby bolstering research efficiency and reducing development times.

Papers

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Showing 201–250 of 691 papers

TitleStatusHype
On the Stability of Expressive Positional Encodings for GraphsCode1
MD-HIT: Machine learning for materials property prediction with dataset redundancy controlCode1
A new perspective on building efficient and expressive 3D equivariant graph neural networksCode1
Meta-Learning with Fewer Tasks through Task InterpolationCode1
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal TransportCode1
PeptideBERT: A Language Model based on Transformers for Peptide Property PredictionCode1
Publishing Neural Networks in Drug Discovery Might Compromise Training Data PrivacyCode1
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
Contextualized Messages Boost Graph RepresentationsCode0
Conditional molecular design with deep generative modelsCode0
GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body InteractionsCode0
Complete and Efficient Graph Transformers for Crystal Material Property PredictionCode0
Multipath Graph Convolutional Neural NetworksCode0
Multi-Peptide: Multimodality Leveraged Language-Graph Learning of Peptide PropertiesCode0
MUST-CNN: A Multilayer Shift-and-Stitch Deep Convolutional Architecture for Sequence-based Protein Structure PredictionCode0
Object-Centric Learning with Slot Mixture ModuleCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
From Tokens to Materials: Leveraging Language Models for Scientific DiscoveryCode0
CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer GenerationCode0
Coarse-Grained Configurational Polymer Fingerprints for Property Prediction using Machine LearningCode0
Multimodal machine learning with large language embedding model for polymer property predictionCode0
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker JointsCode0
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation LearningCode0
MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language ModelCode0
MolXPT: Wrapping Molecules with Text for Generative Pre-trainingCode0
Formula graph self-attention network for representation-domain independent materials discoveryCode0
Fluid Viscosity Prediction Leveraging Computer Vision and Robot InteractionCode0
CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic ScreeningCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profilesCode0
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey beesCode0
Motif-aware Attribute Masking for Molecular Graph Pre-trainingCode0
From Abstract to Actionable: Pairwise Shapley Values for Explainable AICode0
Multimodal Model with Text and Drug Embeddings for Adverse Drug Reaction ClassificationCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property PredictionCode0
Explaining Graph Neural Networks with Large Language Models: A Counterfactual Perspective for Molecular Property PredictionCode0
An open unified deep graph learning framework for discovering drug leadsCode0
Molecule Property Prediction Based on Spatial Graph EmbeddingCode0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
GCI: A (G)raph (C)oncept (I)nterpretation FrameworkCode0
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small ModelsCode0
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectiveCode0
Molecular geometric deep learningCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informaticsCode0
Equivariant Parameter Sharing for Porous Crystalline MaterialsCode0
Equivariant Message Passing Neural Network for Crystal Material DiscoveryCode0
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