CodeHalwell / chemical-graph-seriesView external linksLinks
View chemicals as graphs and perform operations on graphs for predictive chemistry
☆27Jan 4, 2026Updated last month
Alternatives and similar repositories for chemical-graph-series
Users that are interested in chemical-graph-series are comparing it to the libraries listed below
Sorting:
- ☆12Feb 11, 2025Updated last year
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆14May 19, 2025Updated 8 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Mar 1, 2025Updated 11 months ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Oct 20, 2025Updated 3 months ago
- ☆16Updated this week
- Fairspace provides a secure environment for managing research data.☆14Aug 13, 2025Updated 6 months ago
- FAIR Dataset Maturity model☆10Mar 20, 2023Updated 2 years ago
- AtomGPT.org API Usage Examples https://arxiv.org/abs/2512.11935☆25Jan 7, 2026Updated last month
- Divalent siRNA for prion disease☆17Jan 12, 2026Updated last month
- ☆11Apr 13, 2022Updated 3 years ago
- Molecular Annotation and Recognition for Curating Unravelled Structures☆22Jan 15, 2026Updated 3 weeks ago
- mordred web interface☆16Dec 9, 2022Updated 3 years ago
- Multi-Agent AI Application(Python) that uses Semantic-Kernel along with Azure AI Agent Service in Azure Ai Foundry☆15Mar 6, 2025Updated 11 months ago
- ☆30Mar 27, 2025Updated 10 months ago
- Scientific research data management platform for storing, managing, and visualizing data from all preclinical drug discovery phases☆31Updated this week
- ☆16Apr 1, 2025Updated 10 months ago
- User friendly molecular dynamics simulation combining Modeller, OpenMM and Google Colab: A complete guide☆19Feb 8, 2026Updated last week
- ☆40Dec 13, 2025Updated 2 months ago
- Breast Cancer data analysis☆16Sep 29, 2018Updated 7 years ago
- Computational Chemistry☆19Dec 9, 2019Updated 6 years ago
- Practical AI/ML for Computational Biology and Chemistry Workshop☆20Jun 20, 2022Updated 3 years ago
- ☆40Jan 10, 2026Updated last month
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 10 months ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆20Oct 12, 2025Updated 4 months ago
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆21Sep 18, 2025Updated 4 months ago
- MACE_Osaka24 models☆25Dec 19, 2024Updated last year
- ☆22Jan 23, 2021Updated 5 years ago
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 2 years ago
- ICLR25 | Official code base for Heavy-Tailed Diffusion with Denoising Levy Probabilistic Models (DLPM)☆27Feb 10, 2025Updated last year
- Searching for structural similarities across billions of molecules in milliseconds☆98Oct 28, 2025Updated 3 months ago
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- ☆20Sep 22, 2025Updated 4 months ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Jan 19, 2026Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Jan 31, 2026Updated 2 weeks ago
- Notebooks for NYU Statistical Mechanics☆20Jul 6, 2023Updated 2 years ago
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Feb 6, 2026Updated last week
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- A repository for the Playbook Workflow Builder project.☆25Jan 20, 2026Updated 3 weeks ago