a python library for cheminformatics and machine learning
☆17Apr 27, 2026Updated 3 weeks ago
Alternatives and similar repositories for minervachem
Users that are interested in minervachem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- python library for atomistic machine learning☆97Updated this week
- This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.☆12Nov 8, 2021Updated 4 years ago
- The architector python package - for 3D metal complex design. C22085☆87Feb 14, 2026Updated 3 months ago
- MCP server that enables language models to interact with RDKit through natural language☆40May 4, 2026Updated 3 weeks ago
- python API for rowan☆20Updated this week
- 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.
- Pairwise Difference Learning (PDL) is a meta-learning framework that leverages pairwise differences to transform multiclass problems into…☆22Aug 27, 2025Updated 8 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆41May 6, 2026Updated 2 weeks ago
- Up-scale python functions for high-performance computing (HPC)☆73May 18, 2026Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆60Apr 1, 2026Updated last month
- ☆16Jan 22, 2026Updated 4 months ago
- Python Bash emulation for agents, a port of vercel-labs/just-bash☆50Feb 19, 2026Updated 3 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 6 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- This repo contains the tutorial, (D)Ask Me Anything About Data Analytics at Scale, for SciPy US 2021.☆12Jul 13, 2021Updated 4 years ago
- ☆52Mar 24, 2025Updated last year
- Automating Slurm job generation.☆15Aug 16, 2022Updated 3 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- This is the R implementation of a robust correlation matrix estimator usefull in case of high-dimensional data to remove the bias. It al…☆14Mar 10, 2019Updated 7 years ago
- ☆11Jan 10, 2020Updated 6 years ago
- A Unified Approach to Evaluate and Compare Explainable AI methods☆14Jan 19, 2024Updated 2 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- ☆36Mar 26, 2026Updated 2 months ago
- 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.
- Python package template☆19Updated this week
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆18Jun 17, 2025Updated 11 months ago
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 4 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- A best-of list for all awesome projects written in textual☆19Jun 6, 2024Updated last year
- 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.
- A python script to simulate an ECG signal☆10Jan 6, 2016Updated 10 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 9 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆14May 7, 2021Updated 5 years ago
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 9 months ago
- ☆10Feb 5, 2021Updated 5 years ago
- Dataset2024☆12Jun 12, 2025Updated 11 months ago