molecular property prediction

MolXPT: Wrapping Molecules with Text for Generative Pre-training ACL 2023 Pre-training via Denoising for Molecular Property Prediction ICLR 2023 Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More NeurIPS 2023 Quantum 3D Graph Learning with Applications to Molecule Embedding ICML 2023 Scaling Spherical CNNs ICML 2023 Tanimoto Random Features for Scalable Molecular Machine Learning NeurIPS 2023 Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions NeurIPS 2023 3D Infomax improves GNNs for Molecular Property Prediction ICML 2022 Geometric Transformer for End-to-End Molecule Properties Prediction IJCAI 2022 GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction AAAI 2022 Graph-Wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning AAAI 2022 HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract) AAAI 2022 Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations ICLR 2022 Learning Substructure Invariance for Out-of-Distribution Molecular Representations NeurIPS 2022 Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022 Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond ICLR 2022 So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems NeurIPS 2022 Spherical Message Passing for 3D Molecular Graphs ICLR 2022 SpreadGNN: Decentralized Multi-Task Federated Learning for Graph Neural Networks on Molecular Data AAAI 2022 Structured Multi-task Learning for Molecular Property Prediction AISTATS 2022 Directional Message Passing on Molecular Graphs via Synthetic Coordinates NeurIPS 2021 E(n) Equivariant Graph Neural Networks ICML 2021 Equivariant message passing for the prediction of tensorial properties and molecular spectra ICML 2021 Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity ICML 2021 Motif-based Graph Self-Supervised Learning for Molecular Property Prediction NeurIPS 2021