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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

Moleco: Molecular Contrastive Learning with Chemical Language Models for Molecular Property Prediction EMNLP 2024
RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction AAAI 2024
DR-Label: Label Deconstruction and Reconstruction of GNN Models for Catalysis Systems AAAI 2024
SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery IJCAI 2024
Improving Graph Networks Through Selection-Based Convolution WACV 2024
HAGO-Net: Hierarchical Geometric Message Passing for Molecular Representation Learning AAAI 2024
$\nabla^2$DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials NIPS 2024
Beyond Efficiency: Molecular Data Pruning for Enhanced Generalization NIPS 2024
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction NIPS 2024
A probability contrastive learning framework for 3D molecular representation learning NIPS 2024
Extracting Training Data from Molecular Pre-trained Models NIPS 2024
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction IJCAI 2024
A Recipe for Charge Density Prediction NIPS 2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NIPS 2024
Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism NIPS 2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning NIPS 2024
Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More NIPS 2023
Isotropic Gaussian Processes on Finite Spaces of Graphs AISTATS 2023
Scaling Spherical CNNs ICML 2023
Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction ICML 2023
Conditional Graph Information Bottleneck for Molecular Relational Learning ICML 2023
Learning Topology-Specific Experts for Molecular Property Prediction AAAI 2023
MolXPT: Wrapping Molecules with Text for Generative Pre-training ACL 2023
Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power NIPS 2023
Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions NIPS 2023