A powerful and flexible machine learning platform for drug discovery
☆1,573Aug 12, 2024Updated last year
Alternatives and similar repositories for torchdrug
Users that are interested in torchdrug are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,148Jun 10, 2024Updated last year
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,229Jul 13, 2025Updated 8 months ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆316Jun 13, 2025Updated 9 months ago
- Protein Graph Library☆1,169Mar 20, 2026Updated 2 weeks ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,665Mar 2, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Message Passing Neural Networks for Molecule Property Prediction☆2,322Mar 30, 2026Updated last week
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)☆773Sep 11, 2023Updated 2 years ago
- Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2☆3,324Dec 16, 2025Updated 3 months ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,025Feb 7, 2024Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆798Nov 1, 2023Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆964Jul 8, 2024Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,479May 2, 2025Updated 11 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)☆101Mar 18, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆499Jun 25, 2025Updated 9 months ago
- Benchmarks for generative chemistry☆512Feb 11, 2024Updated 2 years ago
- ☆335Mar 24, 2024Updated 2 years ago
- List of papers about Proteins Design using Deep Learning☆1,914Updated this week
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆886Feb 26, 2026Updated last month
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,435Jun 7, 2024Updated last year
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆212Sep 20, 2022Updated 3 years ago
- Working with molecular structures in pandas DataFrames☆752Aug 1, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆533Jun 10, 2024Updated last year
- Listing of papers about machine learning for proteins.☆1,697May 31, 2024Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆372Apr 17, 2024Updated last year
- Official Repository for the Uni-Mol Series Methods☆1,092May 29, 2025Updated 10 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆695Jan 7, 2026Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models