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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
Meta-Learning with Fewer Tasks through Task InterpolationCode1
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property PredictionCode1
A new perspective on building efficient and expressive 3D equivariant graph neural networksCode1
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networksCode1
MOFormer: Self-Supervised Transformer model for Metal-Organic Framework Property PredictionCode1
Wasserstein Embedding for Graph LearningCode1
Relative Molecule Self-Attention TransformerCode1
Uncertainty Quantification Using Neural Networks for Molecular Property PredictionCode1
Contextualized Messages Boost Graph RepresentationsCode0
Conditional molecular design with deep generative modelsCode0
On Graph Neural Network Ensembles for Large-Scale Molecular Property PredictionCode0
MUST-CNN: A Multilayer Shift-and-Stitch Deep Convolutional Architecture for Sequence-based Protein Structure PredictionCode0
GCI: A (G)raph (C)oncept (I)nterpretation FrameworkCode0
Object-Centric Learning with Slot Mixture ModuleCode0
Multimodal Model with Text and Drug Embeddings for Adverse Drug Reaction ClassificationCode0
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
Multipath Graph Convolutional Neural NetworksCode0
Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profilesCode0
Motif-aware Attribute Masking for Molecular Graph Pre-trainingCode0
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property PredictionCode0
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
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey beesCode0
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation LearningCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
Multi-Peptide: Multimodality Leveraged Language-Graph Learning of Peptide PropertiesCode0
Outlier-Based Domain of Applicability Identification for Materials Property Prediction ModelsCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
From Abstract to Actionable: Pairwise Shapley Values for Explainable AICode0
Molecule Property Prediction Based on Spatial Graph EmbeddingCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
Explaining Graph Neural Networks with Large Language Models: A Counterfactual Perspective for Molecular Property PredictionCode0
Multimodal machine learning with large language embedding model for polymer property predictionCode0
An open unified deep graph learning framework for discovering drug leadsCode0
MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language ModelCode0
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectiveCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small ModelsCode0
Molecular geometric deep learningCode0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker JointsCode0
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informaticsCode0
MolCap-Arena: A Comprehensive Captioning Benchmark on Language-Enhanced Molecular Property PredictionCode0
Equivariant Parameter Sharing for Porous Crystalline MaterialsCode0
Equivariant Message Passing Neural Network for Crystal Material DiscoveryCode0
Rethinking Gradient-Based Methods: Multi-Property Materials Design Beyond Differentiable TargetsCode0
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