SOTAVerified

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

Recently AddedMost HypedMost ActiveNeeds VerificationMost Verified

Showing 576–600 of 691 papers

TitleStatusHype
Molecular Graph Representation Learning Integrating Large Language Models with Domain-specific Small ModelsCode0
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular SimulationCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Molecular geometric deep learningCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer GenerationCode0
MolCap-Arena: A Comprehensive Captioning Benchmark on Language-Enhanced Molecular Property PredictionCode0
MatMMFuse: Multi-Modal Fusion model for Material Property PredictionCode0
Molecule Property Prediction and Classification with Graph HypernetworksCode0
Molecule Property Prediction Based on Spatial Graph EmbeddingCode0
Efficient Approximations of Complete Interatomic Potentials for Crystal Property PredictionCode0
The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMACode0
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptorsCode0
Visualizing the Obvious: A Concreteness-based Ensemble Model for Noun Property PredictionCode0
DScribe: Library of Descriptors for Machine Learning in Materials ScienceCode0
Leveraging large language models for nano synthesis mechanism explanation: solid foundations or mere conjectures?Code0
MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language ModelCode0
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker JointsCode0
DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and ReconstructionCode0
MolXPT: Wrapping Molecules with Text for Generative Pre-trainingCode0
Rethinking Gradient-Based Methods: Multi-Property Materials Design Beyond Differentiable TargetsCode0
Motif-aware Attribute Masking for Molecular Graph Pre-trainingCode0
Learning Hierarchical Interaction for Accurate Molecular Property PredictionCode0
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property PredictionCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
Show:102550
← PrevPage 24 of 28Next →

No leaderboard results yet.