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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

Showing 2650 of 691 papers

TitleStatusHype
Identity-aware Graph Neural NetworksCode2
Generative Artificial Intelligence for Navigating Synthesizable Chemical SpaceCode2
Generalizable, Fast, and Accurate DeepQSPR with fastpropCode2
M^3-20M: A Large-Scale Multi-Modal Molecule Dataset for AI-driven Drug Design and DiscoveryCode2
ADMET property prediction through combinations of molecular fingerprintsCode1
Directed Graph Grammars for Sequence-based LearningCode1
Dual-view Molecule Pre-trainingCode1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
ChiENN: Embracing Molecular Chirality with Graph Neural NetworksCode1
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life ScienceCode1
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property PredictionCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
Chemical-Reaction-Aware Molecule Representation LearningCode1
Can Large Language Models Understand Molecules?Code1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
ChemLLM: A Chemical Large Language ModelCode1
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and moleculesCode1
E(n) Equivariant Topological Neural NetworksCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
Automated 3D Pre-Training for Molecular Property PredictionCode1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural LanguageCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
AugLiChem: Data Augmentation Library of Chemical Structures for Machine LearningCode1
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