Graphium: Scaling molecular GNNs to infinity.
☆246May 6, 2025Updated last year
Alternatives and similar repositories for graphium
Users that are interested in graphium are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- molfeat - the hub for all your molecular featurizers☆232May 27, 2025Updated last year
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- Molecular Processing Made Easy.☆545May 20, 2026Updated 2 months ago
- Molecular filtering for drug discovery.☆76May 19, 2025Updated last year
- A single model for all your molecular design tasks☆184Sep 17, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆78Jul 25, 2024Updated 2 years ago
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- Foster the development of impactful AI models in drug discovery.☆144Aug 22, 2025Updated 11 months ago
- MESS: Modern Electronic Structure Simulations☆21Sep 24, 2024Updated last year
- Recipe for a General, Powerful, Scalable Graph Transformer☆875Jul 4, 2024Updated 2 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 5 years ago
- MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks☆50May 29, 2025Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated last month
- AI Agents on 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.
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆271Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- Training neural network potentials☆480Updated this week
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- Protein structure datasets for machine learning.☆115Apr 22, 2025Updated last year
- 3D molecular fingerprints☆144Feb 4, 2025Updated last year
- Recursion's molecular foundation model☆68Jun 6, 2025Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆243May 30, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆277Apr 27, 2025Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆808Nov 1, 2023Updated 2 years ago
- Language models for drug discovery using torchrl☆120Jul 29, 2026Updated 2 weeks ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆500Oct 27, 2024Updated last year
- Protein Graph Library☆1,187Updated this week
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆195Dec 17, 2024Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆69Nov 3, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆33Dec 8, 2023Updated 2 years ago
- A quantitative benchmark and analysis of molecular large language models.☆19Jun 3, 2025Updated last year
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆261Jun 27, 2025Updated last year