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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 101–125 of 691 papers

TitleStatusHype
A new perspective on building efficient and expressive 3D equivariant graph neural networksCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
Interactive Molecular Discovery with Natural LanguageCode1
Chemical-Reaction-Aware Molecule Representation LearningCode1
KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property PredictionCode1
ChemLLM: A Chemical Large Language ModelCode1
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning TreesCode1
ChiENN: Embracing Molecular Chirality with Graph Neural NetworksCode1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
Learning Topology-Specific Experts for Molecular Property PredictionCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
3DReact: Geometric deep learning for chemical reactionsCode1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property PredictionCode1
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionCode1
A Gaze into the Internal Logic of Graph Neural Networks, with LogicCode1
Dual-view Molecule Pre-trainingCode1
Comparison of Atom Representations in Graph Neural Networks for Molecular Property PredictionCode1
Data-Centric Learning from Unlabeled Graphs with Diffusion ModelCode1
Materials Property Prediction with Uncertainty Quantification: A Benchmark StudyCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life ScienceCode1
Directed Graph Grammars for Sequence-based LearningCode1
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