| BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific Publications | Apr 12, 2025 | ArticlesDrug Design | CodeCode Available | 1 | 5 |
| An Improved Metric and Benchmark for Assessing the Performance of Virtual Screening Models | Mar 15, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder | Nov 5, 2023 | DisentanglementDrug Discovery | CodeCode Available | 1 | 5 |
| Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language | Mar 6, 2023 | Activity PredictionAttribute | CodeCode Available | 1 | 5 |
| Biomedical NER for the Enterprise with Distillated BERN2 and the Kazu Framework | Dec 1, 2022 | Drug DiscoveryNER | CodeCode Available | 1 | 5 |
| An Open and Large-Scale Dataset for Multi-Modal Climate Change-aware Crop Yield Predictions | Jun 10, 2024 | Deep LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| 3D Interaction Geometric Pre-training for Molecular Relational Learning | Dec 4, 2024 | Contrastive LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Graph Generation with K^2-trees | May 30, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 | 5 |
| Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference | May 17, 2020 | Computational EfficiencyDrug Discovery | CodeCode Available | 1 | 5 |
| GraphXForm: Graph transformer for computer-aided molecular design | Nov 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Equivariant message passing for the prediction of tensorial properties and molecular spectra | Feb 5, 2021 | Drug Discovery | CodeCode Available | 1 | 5 |
| Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation | Jan 1, 2023 | Drug DiscoveryGraph Generation | CodeCode Available | 1 | 5 |
| Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures | Nov 15, 2020 | Drug DiscoveryFormation Energy | CodeCode Available | 1 | 5 |
| Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation | Oct 17, 2019 | Bayesian OptimisationDecision Making | CodeCode Available | 1 | 5 |
| Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules | Nov 28, 2020 | Drug DiscoveryUncertainty Quantification | CodeCode Available | 1 | 5 |
| Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery | Dec 2, 2020 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Vision Language Model is NOT All You Need: Augmentation Strategies for Molecule Language Models | Jul 12, 2024 | AllDrug Discovery | CodeCode Available | 1 | 5 |
| Molecule Generation by Principal Subgraph Mining and Assembling | Jun 29, 2021 | Drug DiscoveryGraph Generation | CodeCode Available | 1 | 5 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| Extrapolative Controlled Sequence Generation via Iterative Refinement | Mar 8, 2023 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| Graph Prototypical Networks for Few-shot Learning on Attributed Networks | Jun 23, 2020 | ClassificationDrug Discovery | CodeCode Available | 1 | 5 |
| GuacaMol: Benchmarking Models for De Novo Molecular Design | Nov 22, 2018 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Can Large Language Models Understand Molecules? | Jan 5, 2024 | Drug DiscoveryLanguage Modelling | CodeCode Available | 1 | 5 |
| Multi-Objective GFlowNets | Oct 23, 2022 | Active LearningDiversity | CodeCode Available | 1 | 5 |
| Hierarchical Graph-to-Graph Translation for Molecules | Jun 11, 2019 | DecoderDrug Discovery | CodeCode Available | 1 | 5 |
| Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers | May 30, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| Multi-view biomedical foundation models for molecule-target and property prediction | Oct 25, 2024 | Drug Discoverymolecular representation | CodeCode Available | 1 | 5 |
| Can LLMs Convert Graphs to Text-Attributed Graphs? | Dec 13, 2024 | Drug DiscoveryRecommendation Systems | CodeCode Available | 1 | 5 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D | May 5, 2023 | Drug Discovery | CodeCode Available | 1 | 5 |
| CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability | Mar 12, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| FoldMark: Protecting Protein Generative Models with Watermarking | Oct 27, 2024 | Drug DiscoveryProtein Structure Prediction | CodeCode Available | 1 | 5 |
| CausalBench: A Large-scale Benchmark for Network Inference from Single-cell Perturbation Data | Oct 31, 2022 | Causal DiscoveryCausal Inference | CodeCode Available | 1 | 5 |
| Fractional Denoising for 3D Molecular Pre-training | Jul 20, 2023 | DenoisingDrug Discovery | CodeCode Available | 1 | 5 |
| Causal Network Models of SARS-CoV-2 Expression and Aging to Identify Candidates for Drug Repurposing | Jun 5, 2020 | Drug Discovery | CodeCode Available | 1 | 5 |
| FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation | Nov 4, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Context-enriched molecule representations improve few-shot drug discovery | Apr 24, 2023 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 1 | 5 |
| Graph Neural Networks for Quantifying Compatibility Mechanisms in Traditional Chinese Medicine | Nov 18, 2024 | Drug DiscoveryFeature Engineering | CodeCode Available | 1 | 5 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Gated Graph Sequence Neural Networks | Nov 17, 2015 | Drug DiscoveryGraph Classification | CodeCode Available | 1 | 5 |
| A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining | May 28, 2023 | Drug Discovery | CodeCode Available | 1 | 5 |
| Generalizing in the Real World with Representation Learning | Oct 18, 2022 | Drug DiscoveryRepresentation Learning | CodeCode Available | 1 | 5 |
| HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction | Dec 23, 2022 | Drug DiscoveryProperty Prediction | CodeCode Available | 1 | 5 |
| ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback | May 29, 2023 | Decision MakingDrug Discovery | CodeCode Available | 1 | 5 |
| Genetic algorithms are strong baselines for molecule generation | Oct 13, 2023 | Drug Discovery | CodeCode Available | 1 | 5 |
| ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation | Sep 11, 2023 | Active LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| ChiENN: Embracing Molecular Chirality with Graph Neural Networks | Jul 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
