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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 176–200 of 691 papers

TitleStatusHype
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property PredictionCode1
Dual-view Molecule Pre-trainingCode1
Molecular machine learning with conformer ensemblesCode1
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property PredictionCode1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural LanguageCode1
GEOM: Energy-annotated molecular conformations for property prediction and molecular generationCode1
Molecule-Morphology Contrastive Pretraining for Transferable Molecular RepresentationCode1
Multimodal Foundation Models for Material Property Prediction and DiscoveryCode1
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and TextCode1
Graph Transformers for Large GraphsCode1
Multi-view biomedical foundation models for molecule-target and property predictionCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
Neural Message Passing for Quantum ChemistryCode1
E(n) Equivariant Topological Neural NetworksCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
Fragment-based Pretraining and Finetuning on Molecular GraphsCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
Generalization and Robustness Implications in Object-Centric LearningCode1
PeptideBERT: A Language Model based on Transformers for Peptide Property PredictionCode1
Periodic Graph Transformers for Crystal Material Property PredictionCode1
MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property PredictionCode1
3DReact: Geometric deep learning for chemical reactionsCode1
Learning Molecular Representation in a CellCode1
Pairwise Learning for Neural Link PredictionCode1
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