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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 626–650 of 691 papers

TitleStatusHype
On Graph Neural Network Ensembles for Large-Scale Molecular Property PredictionCode0
Diverse Explanations From Data-Driven and Domain-Driven Perspectives in the Physical SciencesCode0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
Improving Graph Property Prediction with Generalized Readout FunctionsCode0
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation LearningCode0
Impact of SMILES Notational Inconsistencies on Chemical Language Model PerformanceCode0
Identifying Semantic Component for Robust Molecular Property PredictionCode0
Sliceformer: Make Multi-head Attention as Simple as Sorting in Discriminative TasksCode0
Outlier-Based Domain of Applicability Identification for Materials Property Prediction ModelsCode0
Towards out-of-distribution generalizable predictions of chemical kinetics propertiesCode0
Homomorphism Counts as Structural Encodings for Graph LearningCode0
CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic ScreeningCode0
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
PatchProt: Hydrophobic patch prediction using protein foundation modelsCode0
Path-Augmented Graph Transformer NetworkCode0
Path-aware Siamese Graph Neural Network for Link PredictionCode0
DeeperGCN: All You Need to Train Deeper GCNsCode0
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged ZeolitesCode0
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property PredictionCode0
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation LearningCode0
DYMAG: Rethinking Message Passing Using Dynamical-systems-based WaveformsCode0
Transformers for molecular property prediction: Lessons learned from the past five yearsCode0
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property PredictionCode0
Transformers for molecular property prediction: Domain adaptation efficiently improves performanceCode0
Speak It Out: Solving Symbol-Related Problems with Symbol-to-Language Conversion for Language ModelsCode0
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