molecular property prediction

PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property Prediction IJCAI 2024 Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning NeurIPS 2024 Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction NeurIPS 2024 RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction AAAI 2024 Sliced Denoising: A Physics-Informed Molecular Pre-Training Method ICLR 2024 SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery IJCAI 2024 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NeurIPS 2024 O-GNN: incorporating ring priors into molecular modeling ICLR 2023 Accelerating Molecular Graph Neural Networks via Knowledge Distillation NeurIPS 2023 A new perspective on building efficient and expressive 3D equivariant graph neural networks NeurIPS 2023 Boosting the Cycle Counting Power of Graph Neural Networks with I$^2$-GNNs ICLR 2023 Conditional Graph Information Bottleneck for Molecular Relational Learning ICML 2023 Distance-Restricted Folklore Weisfeiler-Leman GNNs with Provable Cycle Counting Power NeurIPS 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 Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian ICML 2023 Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs ICLR 2023 Geometric Transformer with Interatomic Positional Encoding NeurIPS 2023 GeoTMI: Predicting Quantum Chemical Property with Easy-to-Obtain Geometry via Positional Denoising NeurIPS 2023 Graph Sampling-based Meta-Learning for Molecular Property Prediction IJCAI 2023 Grouping Matrix Based Graph Pooling with Adaptive Number of Clusters AAAI 2023 Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction ICML 2023 Isotropic Gaussian Processes on Finite Spaces of Graphs AISTATS 2023 Learning Topology-Specific Experts for Molecular Property Prediction AAAI 2023 Lo-Hi: Practical ML Drug Discovery Benchmark NeurIPS 2023 Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction ICLR 2023