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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 51–100 of 691 papers

TitleStatusHype
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity PredictionCode1
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property PredictionCode1
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning TreesCode1
Global Concept Explanations for Graphs by Contrastive LearningCode1
GEOM: Energy-annotated molecular conformations for property prediction and molecular generationCode1
Generalization and Robustness Implications in Object-Centric LearningCode1
Geometric Transformer for End-to-End Molecule Properties PredictionCode1
GPS++: An Optimised Hybrid MPNN/Transformer for Molecular Property PredictionCode1
Improving Self-supervised Molecular Representation Learning using Persistent HomologyCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
ADMET property prediction through combinations of molecular fingerprintsCode1
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionCode1
Fragment-based Pretraining and Finetuning on Molecular GraphsCode1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationCode1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
FunQG: Molecular Representation Learning Via Quotient GraphsCode1
GPS++: Reviving the Art of Message Passing for Molecular Property PredictionCode1
E(n) Equivariant Topological Neural NetworksCode1
AugLiChem: Data Augmentation Library of Chemical Structures for Machine LearningCode1
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
Directed Graph Grammars for Sequence-based LearningCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and moleculesCode1
Dual-view Molecule Pre-trainingCode1
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property PredictionCode1
3D Infomax improves GNNs for Molecular Property PredictionCode1
Automated 3D Pre-Training for Molecular Property PredictionCode1
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool UseCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
Few-Shot Graph Learning for Molecular Property PredictionCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
A graph representation of molecular ensembles for polymer property predictionCode1
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environmentCode1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural LanguageCode1
Generative Pre-Training from MoleculesCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life ScienceCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
Graph Neural Networks Need Cluster-Normalize-Activate ModulesCode1
Graph Sampling-based Meta-Learning for Molecular Property PredictionCode1
3DReact: Geometric deep learning for chemical reactionsCode1
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