A powerful and flexible machine learning platform for drug discovery
☆1,585Aug 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)☆1,173Jun 10, 2024Updated 2 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,270Jul 13, 2025Updated last year
- Protein Graph Library☆1,186Jul 13, 2026Updated 3 weeks ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,930Updated this week
- Message Passing Neural Networks for Molecule Property Prediction☆2,430Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆329Jun 13, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)☆783Sep 11, 2023Updated 2 years ago
- Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2☆3,410Dec 16, 2025Updated 7 months ago
- Evolutionary Scale Modeling (esm): Pretrained language models for proteins☆4,171Feb 7, 2024Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆988Jul 8, 2024Updated 2 years ago
- Python package for graph neural networks in chemistry and biology☆807Nov 1, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,560May 2, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)☆104Mar 18, 2023Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆521Jun 25, 2025Updated last year
- Benchmarks for generative chemistry☆529Feb 11, 2024Updated 2 years ago
- ☆340Mar 24, 2024Updated 2 years ago
- List of papers about Proteins Design using Deep Learning☆1,956Aug 2, 2026Updated last week
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆959Jun 29, 2026Updated last month
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,468Jun 12, 2026Updated last month
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆755Nov 26, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆217Sep 20, 2022Updated 3 years ago
- Working with molecular structures in pandas DataFrames☆756May 22, 2026Updated 2 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Molecular Processing Made Easy.☆545May 20, 2026Updated 2 months ago
- Listing of papers about machine learning for proteins.☆1,713May 31, 2024Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,143May 29, 2025Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆392Apr 17, 2024Updated 2 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆715Apr 21, 2026Updated 3 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆408Nov 16, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆530Aug 1, 2026Updated last week
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆417May 17, 2023Updated 3 years ago
- Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集☆1,117Mar 31, 2026Updated 4 months ago
- The official sources for the RDKit library☆3,543Updated this week
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆392Feb 25, 2026Updated 5 months ago