| MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning | Oct 6, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| AlphaFold Distillation for Protein Design | Oct 5, 2022 | DiversityDrug Discovery | CodeCode Available | 1 |
| Selection by Prediction with Conformal p-values | Oct 4, 2022 | Decision MakingDrug Discovery | CodeCode Available | 1 |
| FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning | Sep 30, 2022 | Drug DiscoveryIn-Context Learning | CodeCode Available | 1 |
| Predicting Cellular Responses with Variational Causal Inference and Refined Relational Information | Sep 30, 2022 | Causal Inferencecounterfactual | CodeCode Available | 1 |
| Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study | Sep 26, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery | Sep 16, 2022 | Drug DiscoveryFairness | CodeCode Available | 1 |
| DeepNoise: Signal and Noise Disentanglement based on Classifying Fluorescent Microscopy Images via Deep Learning | Sep 13, 2022 | DisentanglementDrug Discovery | CodeCode Available | 1 |
| HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention | Aug 30, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design | Aug 30, 2022 | DecoderDrug Design | CodeCode Available | 1 |
| Retrieval-based Controllable Molecule Generation | Aug 23, 2022 | Drug DiscoveryRetrieval | CodeCode Available | 1 |
| From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning | Aug 19, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables | Aug 10, 2022 | DecoderDrug Discovery | CodeCode Available | 1 |
| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
| Interpretable bilinear attention network with domain adaptation improves drug-target prediction | Aug 3, 2022 | Domain AdaptationDrug Discovery | CodeCode Available | 1 |
| AttentionSiteDTI: an interpretable graph-based model for drug-target interaction prediction using NLP sentence-level relation classification | Jul 12, 2022 | Drug DiscoveryRelation Classification | CodeCode Available | 1 |
| PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation | Jul 2, 2022 | DiversityDrug Discovery | CodeCode Available | 1 |
| 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 |
| SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction | Jun 20, 2022 | Drug DiscoveryLanguage Modeling | CodeCode Available | 1 |
| LIMO: Latent Inceptionism for Targeted Molecule Generation | Jun 17, 2022 | Drug DiscoveryGaussian Processes | CodeCode Available | 1 |
| 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 |
| EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures | May 20, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction | May 5, 2022 | Bilevel OptimizationDrug Discovery | CodeCode Available | 1 |
| 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 |
| Accurate ADMET Prediction with XGBoost | Apr 15, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Hierarchical Graph Representation Learning for the Prediction of Drug-Target Binding Affinity | Mar 22, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 |
| Learning Neural Set Functions Under the Optimal Subset Oracle | Mar 3, 2022 | Anomaly DetectionDrug Discovery | CodeCode Available | 1 |
| Structured Multi-task Learning for Molecular Property Prediction | Feb 22, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder | Feb 14, 2022 | Drug Discovery | CodeCode Available | 1 |
| GenGNN: A Generic FPGA Framework for Graph Neural Network Acceleration | Jan 20, 2022 | CPUDrug Discovery | CodeCode Available | 1 |
| Deep Graph Convolutional Network and LSTM based approach for predicting drug-target binding affinity | Jan 18, 2022 | Drug Discovery | CodeCode Available | 1 |
| Multi-task Joint Strategies of Self-supervised Representation Learning on Biomedical Networks for Drug Discovery | Jan 12, 2022 | Drug DiscoveryGraph Attention | CodeCode Available | 1 |
| Riemannian Geometry and Molecular Surfaces I: Spectrum of the Laplacian | Jan 10, 2022 | Drug Discovery | CodeCode Available | 1 |
| AI-Bind: Improving Binding Predictions for Novel Protein Targets and Ligands | Dec 25, 2021 | Drug DiscoveryUnsupervised Pre-training | CodeCode Available | 1 |
| Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs | Dec 13, 2021 | Drug DiscoveryGraph Embedding | CodeCode Available | 1 |
| MassFormer: Tandem Mass Spectrum Prediction for Small Molecules using Graph Transformers | Nov 8, 2021 | Drug Discovery | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models | Oct 28, 2021 | Deep LearningDrug Discovery | CodeCode Available | 1 |
| The chemical space of terpenes: insights from data science and AI | Oct 27, 2021 | ClusteringDimensionality Reduction | CodeCode Available | 1 |
| Meta-learning with an Adaptive Task Scheduler | Oct 26, 2021 | Drug DiscoveryMeta-Learning | CodeCode Available | 1 |
| GeneDisco: A Benchmark for Experimental Design in Drug Discovery | Oct 22, 2021 | Active LearningDrug Discovery | CodeCode Available | 1 |
| Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design | Oct 12, 2021 | Drug Discovery | CodeCode Available | 1 |
| Relative Molecule Self-Attention Transformer | Oct 12, 2021 | Drug DiscoveryProperty Prediction | CodeCode Available | 1 |
| Geometric Transformers for Protein Interface Contact Prediction | Oct 6, 2021 | Drug DiscoveryPrediction | CodeCode Available | 1 |
| SLAW: Scaled Loss Approximate Weighting for Efficient Multi-Task Learning | Sep 16, 2021 | Drug DiscoveryMulti-Task Learning | CodeCode Available | 1 |
| PUResNet: prediction of protein-ligand binding sites using deep residual neural network | Sep 8, 2021 | Drug Discovery | CodeCode Available | 1 |
