molecular property prediction

MTGIB-UNet: A Multi-Task Graph Information Bottleneck and Uncertainty Weighted Network for ADMET Prediction IJCAI 2025 MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction IJCAI 2025 Pre-Training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck AAAI 2025 RingFormer: A Ring-Enhanced Graph Transformer for Organic Solar Cell Property Prediction AAAI 2025 Robust Heterogeneous Graph Classification for Molecular Property Prediction with Information Bottleneck AAAI 2025 Self-Supervised Diffusion Models for Electron-Aware Molecular Representation Learning ICLR 2025 $\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NeurIPS 2024 A probability contrastive learning framework for 3D molecular representation learning NeurIPS 2024 A Recipe for Charge Density Prediction NeurIPS 2024 A Semi-supervised Molecular Learning Framework for Activity Cliff Estimation IJCAI 2024 Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization NeurIPS 2024 Cross-View Contrastive Fusion for Enhanced Molecular Property Prediction IJCAI 2024 DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems AAAI 2024 Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism NeurIPS 2024 EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations ICLR 2024 Explaining Graph Neural Networks with Large Language Models: A Counterfactual Perspective on Molecule Graphs EMNLP 2024 Extracting Training Data from Molecular Pre-trained Models NeurIPS 2024 From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property Prediction ICLR 2024 HAGO-Net: Hierarchical Geometric Message Passing for Molecular Representation Learning AAAI 2024 Hybrid Directional Graph Neural Network for Molecules ICLR 2024 Improving Graph Networks Through Selection-Based Convolution WACV 2024 Instructor-inspired Machine Learning for Robust Molecular Property Prediction NeurIPS 2024 Moleco: Molecular Contrastive Learning with Chemical Language Models for Molecular Property Prediction EMNLP 2024 MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction EMNLP 2024 On the Stability of Expressive Positional Encodings for Graphs ICLR 2024