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 276–300 of 691 papers

TitleStatusHype
Category-Specific Topological Learning of Metal-Organic Frameworks—0
LLM-Fusion: A Novel Multimodal Fusion Model for Accelerated Material Discovery—0
Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties—0
Equilibrium Aggregation: Encoding Sets via Optimization—0
CAST: Cross Attention based multimodal fusion of Structure and Text for materials property prediction—0
Ensemble Model With Bert,Roberta and Xlnet For Molecular property prediction—0
Ensemble Knowledge Distillation for Machine Learning Interatomic Potentials—0
Can Molecular Evolution Mechanism Enhance Molecular Representation?—0
3D Molecular Geometry Analysis with 2D Graphs—0
Analysis of Atomistic Representations Using Weighted Skip-Connections—0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Enhancing material property prediction with ensemble deep graph convolutional networks—0
Enhancing Generative Molecular Design via Uncertainty-guided Fine-tuning of Variational Autoencoders—0
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks—0
Infusing Linguistic Knowledge of SMILES into Chemical Language Models—0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
Invariance-Aware Randomized Smoothing Certificates—0
Is Self-Supervised Pretraining Good for Extrapolation in Molecular Property Prediction?—0
Empowering Graph Representation Learning with Paired Training and Graph Co-Attention—0
Towards Unified AI Drug Discovery with Multiple Knowledge Modalities—0
Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction—0
Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?—0
Efficient Training of Transformers for Molecule Property Prediction on Small-scale Datasets—0
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction—0
A Straightforward Gradient-Based Approach for High-Tc Superconductor Design: Leveraging Domain Knowledge via Adaptive Constraints—0
Show:102550
← PrevPage 12 of 28Next →

No leaderboard results yet.