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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 201–225 of 691 papers

TitleStatusHype
LIMO: Latent Inceptionism for Targeted Molecule GenerationCode1
MAMMAL -- Molecular Aligned Multi-Modal Architecture and LanguageCode1
MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property PredictionCode1
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property PredictionCode1
LLM-Prop: Predicting Physical And Electronic Properties Of Crystalline Solids From Their Text DescriptionsCode1
Lo-Hi: Practical ML Drug Discovery BenchmarkCode1
Structured Multi-task Learning for Molecular Property PredictionCode1
Materials Property Prediction with Uncertainty Quantification: A Benchmark StudyCode1
Contextualized Messages Boost Graph RepresentationsCode0
Conditional molecular design with deep generative modelsCode0
MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language ModelCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
Molecule Property Prediction Based on Spatial Graph EmbeddingCode0
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker JointsCode0
CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer GenerationCode0
Coarse-Grained Configurational Polymer Fingerprints for Property Prediction using Machine LearningCode0
Cross-modal representation alignment of molecular structure and perturbation-induced transcriptional profilesCode0
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation LearningCode0
CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic ScreeningCode0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
ApisTox: a new benchmark dataset for the classification of small molecules toxicity on honey beesCode0
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectiveCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
MolXPT: Wrapping Molecules with Text for Generative Pre-trainingCode0
Molecular geometric deep learningCode0
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