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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 101–150 of 691 papers

TitleStatusHype
Global Concept Explanations for Graphs by Contrastive LearningCode1
Lo-Hi: Practical ML Drug Discovery BenchmarkCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
Materials Representation and Transfer Learning for Multi-Property PredictionCode1
Chemical-Reaction-Aware Molecule Representation LearningCode1
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and TextCode1
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
GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property PredictionCode1
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property PredictionCode1
Molecular Hypergraph Neural NetworksCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environmentCode1
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningCode1
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug DiscoveryCode1
GPS++: Reviving the Art of Message Passing for Molecular Property PredictionCode1
Graph Sampling-based Meta-Learning for Molecular Property PredictionCode1
Dual-view Molecule Pre-trainingCode1
Motif-based Graph Self-Supervised Learning for Molecular Property PredictionCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
Multiset-Equivariant Set Prediction with Approximate Implicit DifferentiationCode1
Generalization and Robustness Implications in Object-Centric LearningCode1
Multi-view biomedical foundation models for molecule-target and property predictionCode1
FunQG: Molecular Representation Learning Via Quotient GraphsCode1
A Gaze into the Internal Logic of Graph Neural Networks, with LogicCode1
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionCode1
CrysMMNet: Multimodal Representation for Crystal Property PredictionCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationCode1
Generative Pre-Training from MoleculesCode1
CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materialsCode1
AstroCLIP: A Cross-Modal Foundation Model for GalaxiesCode1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
Fragment-based Pretraining and Finetuning on Molecular GraphsCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
Assigning Confidence to Molecular Property PredictionCode1
Copolymer Informatics with Multi-Task Deep Neural NetworksCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
Data-Centric Learning from Unlabeled Graphs with Diffusion ModelCode1
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid EstimationCode1
Geometric Transformer for End-to-End Molecule Properties PredictionCode1
3DReact: Geometric deep learning for chemical reactionsCode1
A graph representation of molecular ensembles for polymer property predictionCode1
Global Attention based Graph Convolutional Neural Networks for Improved Materials Property PredictionCode1
Contrastive Dual-Interaction Graph Neural Network for Molecular Property PredictionCode1
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