Graphium: Scaling molecular GNNs to infinity.
☆243May 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☆226May 27, 2025Updated 11 months ago
- Molecular Processing Made Easy.☆534Updated this week
- Machine Learning dataset splitting for life sciences.☆37Jul 3, 2024Updated last year
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- A single model for all your molecular design tasks☆178Sep 17, 2025Updated 8 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 9 months ago
- Molecular Out-Of-Distribution☆41Apr 16, 2025Updated last year
- MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks☆47May 29, 2025Updated 11 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30May 13, 2026Updated last week
- 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 last year
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Recipe for a General, Powerful, Scalable Graph Transformer☆859Jul 4, 2024Updated last year
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- MESS: Modern Electronic Structure Simulations☆20Sep 24, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last week
- Simple, lightweight package for genetic algorithms on molecules☆66Nov 3, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆845May 17, 2025Updated last year
- Training neural network potentials☆476Mar 31, 2026Updated last month
- Recursion's molecular foundation model☆68Jun 6, 2025Updated 11 months ago
- 3D molecular fingerprints☆142Feb 4, 2025Updated last year
- Protein structure datasets for machine learning.☆114Apr 22, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 8 months ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆240May 30, 2025Updated 11 months ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆273Apr 27, 2025Updated last year
- GEOM: Energy-annotated molecular conformations☆247Apr 24, 2022Updated 4 years ago
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated last month
- Python package for graph neural networks in chemistry and biology☆802Nov 1, 2023Updated 2 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 8 months ago
- Protein Graph Library☆1,172Updated this week
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated last month
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆193Dec 17, 2024Updated last year
- A quantitative benchmark and analysis of molecular large language models.☆19Jun 3, 2025Updated 11 months ago
- ☆60May 9, 2025Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 10 months ago