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molecular property prediction

84 papers

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Also known as

MPP

Co-occurring keywords

graph neural network (3962) representation learning (6206) molecular representation (64) contrastive learning (4032) drug discovery (119) self-supervised learning (3777) molecular graph (58) few-shot learning (3398) molecular representation learning (25) message passing neural network (37)

Papers

Lo-Hi: Practical ML Drug Discovery Benchmark NIPS 2023
GeoTMI: Predicting Quantum Chemical Property with Easy-to-Obtain Geometry via Positional Denoising NIPS 2023
Geometric Transformer with Interatomic Positional Encoding NIPS 2023
Quantum 3D Graph Learning with Applications to Molecule Embedding ICML 2023
Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian ICML 2023
Graph Sampling-based Meta-Learning for Molecular Property Prediction IJCAI 2023
Grouping Matrix Based Graph Pooling with Adaptive Number of Clusters AAAI 2023
Tanimoto Random Features for Scalable Molecular Machine Learning NIPS 2023
Accelerating Molecular Graph Neural Networks via Knowledge Distillation NIPS 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks NIPS 2023
DrugOOD: Out-of-Distribution Dataset Curator and Benchmark for AI-Aided Drug Discovery – a Focus on Affinity Prediction Problems with Noise Annotations AAAI 2023
Structured Multi-task Learning for Molecular Property Prediction AISTATS 2022
Molecular Contrastive Learning with Chemical Element Knowledge Graph AAAI 2022
HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract) AAAI 2022
Learning Substructure Invariance for Out-of-Distribution Molecular Representations NIPS 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems NIPS 2022
Graph-Wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning AAAI 2022
SpreadGNN: Decentralized Multi-Task Federated Learning for Graph Neural Networks on Molecular Data AAAI 2022
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
MOTIF-Driven Contrastive Learning of Graph Representations AAAI 2021
E(n) Equivariant Graph Neural Networks ICML 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates NIPS 2021
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction NIPS 2021