| An adaptive graph learning method for automated molecular interactions and properties predictions | Jun 23, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| RetroGraph: Retrosynthetic Planning with Graph Search | Jun 23, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Optimally Weighted Ensembles of Regression Models: Exact Weight Optimization and Applications | Jun 22, 2022 | Drug DiscoveryModel Selection | —Unverified | 0 |
| SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction | Jun 20, 2022 | Drug DiscoveryLanguage Modeling | CodeCode Available | 1 |
| 0/1 Deep Neural Networks via Block Coordinate Descent | Jun 19, 2022 | 10-shot image generation | —Unverified | 0 |
| Direct Generation of Protein Conformational Ensembles via Machine Learning | Jun 19, 2022 | BIG-bench Machine LearningBiomedical Information Retrieval | —Unverified | 0 |
| LIMO: Latent Inceptionism for Targeted Molecule Generation | Jun 17, 2022 | Drug DiscoveryGaussian Processes | CodeCode Available | 1 |
| ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs | Jun 17, 2022 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| Feature Overcorrelation in Deep Graph Neural Networks: A New Perspective | Jun 15, 2022 | Drug DiscoveryFeature Correlation | CodeCode Available | 1 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 |
| Robust deep learning based protein sequence design using ProteinMPNN | Jun 4, 2022 | Deep LearningDrug Discovery | CodeCode Available | 3 |
| Self-supervised Learning for Label Sparsity in Computational Drug Repositioning | Jun 1, 2022 | Data AugmentationDrug Discovery | —Unverified | 0 |
| COIN: Co-Cluster Infomax for Bipartite Graphs | May 31, 2022 | Drug DiscoveryInformation Retrieval | —Unverified | 0 |
| Adaptive Sampling for Discovery | May 30, 2022 | Decision MakingDrug Discovery | —Unverified | 0 |
| Surrogate modeling for Bayesian optimization beyond a single Gaussian process | May 27, 2022 | Bayesian OptimizationDrug Discovery | —Unverified | 0 |
| Tyger: Task-Type-Generic Active Learning for Molecular Property Prediction | May 23, 2022 | Active LearningDrug Discovery | —Unverified | 0 |
| De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning | May 21, 2022 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| DProQ: A Gated-Graph Transformer for Protein Complex Structure Assessment | May 21, 2022 | Drug Discovery | CodeCode Available | 0 |
| EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures | May 20, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer | May 17, 2022 | Drug DiscoverySelf-Supervised Learning | —Unverified | 0 |
| ProNet DB: A proteome-wise database for protein surface property representations and RNA-binding profiles | May 16, 2022 | Drug Discovery | —Unverified | 0 |
| Trustworthy Graph Neural Networks: Aspects, Methods and Trends | May 16, 2022 | Drug DiscoveryEdge-computing | —Unverified | 0 |
| High Performance of Gradient Boosting in Binding Affinity Prediction | May 14, 2022 | Drug DiscoveryProtein-Ligand Affinity Prediction | —Unverified | 0 |
| Collaborative Drug Discovery: Inference-level Data Protection Perspective | May 13, 2022 | Drug DiscoveryPrivacy Preserving | —Unverified | 0 |
| Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction | May 5, 2022 | Bilevel OptimizationDrug Discovery | CodeCode Available | 1 |
| Conditional β-VAE for De Novo Molecular Generation | May 2, 2022 | Drug DiscoveryMolecular Graph Generation | —Unverified | 0 |
| Conditional β-VAE for De Novo Molecular Generation | May 1, 2022 | Drug Discoveryvalid | —Unverified | 0 |
| Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution | Apr 28, 2022 | DecoderDrug Discovery | CodeCode Available | 1 |
| FlowGNN: A Dataflow Architecture for Real-Time Workload-Agnostic Graph Neural Network Inference | Apr 27, 2022 | CPUDrug Discovery | CodeCode Available | 1 |
| Translation between Molecules and Natural Language | Apr 25, 2022 | Drug DiscoveryMolecule Captioning | CodeCode Available | 1 |
| 3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design | Apr 22, 2022 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| Generating 3D Molecules for Target Protein Binding | Apr 19, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 2 |
| DiffMD: A Geometric Diffusion Model for Molecular Dynamics Simulations | Apr 19, 2022 | DenoisingDrug Discovery | —Unverified | 0 |
| A Comprehensive Survey on Trustworthy Graph Neural Networks: Privacy, Robustness, Fairness, and Explainability | Apr 18, 2022 | Drug DiscoveryFairness | —Unverified | 0 |
| DRFLM: Distributionally Robust Federated Learning with Inter-client Noise via Local Mixup | Apr 16, 2022 | Drug DiscoveryFederated Learning | —Unverified | 0 |
| Accurate ADMET Prediction with XGBoost | Apr 15, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage | Apr 8, 2022 | Drug DiscoveryQuantum Machine Learning | —Unverified | 0 |
| In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation | Apr 5, 2022 | Drug Discovery | —Unverified | 0 |
| Differentially Private Federated Learning via Reconfigurable Intelligent Surface | Mar 31, 2022 | Drug DiscoveryFederated Learning | CodeCode Available | 0 |
| MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design | Mar 28, 2022 | 3D geometryBIG-bench Machine Learning | —Unverified | 0 |
| Meaningful machine learning models and machine-learned pharmacophores from fragment screening campaigns | Mar 25, 2022 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Hierarchical Graph Representation Learning for the Prediction of Drug-Target Binding Affinity | Mar 22, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| Non-equilibrium molecular geometries in graph neural networks | Mar 7, 2022 | 3D geometryData Augmentation | —Unverified | 0 |
| GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation | Mar 6, 2022 | Drug Discovery | CodeCode Available | 2 |
| A photonic chip-based machine learning approach for the prediction of molecular properties | Mar 3, 2022 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
| Learning Neural Set Functions Under the Optimal Subset Oracle | Mar 3, 2022 | Anomaly DetectionDrug Discovery | CodeCode Available | 1 |
| CandidateDrug4Cancer: An Open Molecular Graph Learning Benchmark on Drug Discovery for Cancer | Mar 2, 2022 | Drug DiscoveryGraph Learning | —Unverified | 0 |
| Interpretable Molecular Graph Generation via Monotonic Constraints | Feb 28, 2022 | DisentanglementDrug Discovery | —Unverified | 0 |
| Structured Multi-task Learning for Molecular Property Prediction | Feb 22, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Equivariant Graph Attention Networks for Molecular Property Prediction | Feb 20, 2022 | Drug DiscoveryGraph Attention | —Unverified | 0 |
