a python library for cheminformatics and machine learning
☆17Apr 27, 2026Updated last week
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☆96Mar 4, 2026Updated 2 months ago
- 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☆86Feb 14, 2026Updated 2 months ago
- MCP server that enables language models to interact with RDKit through natural language☆39Mar 30, 2026Updated last month
- python API for rowan☆19Apr 23, 2026Updated last week
- 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.
- 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.☆39Mar 21, 2026Updated last month
- Small Rust library for handling multi-dimensional data☆13Feb 9, 2021Updated 5 years ago
- WGPU bindings (Alias for WGPU_jll without JLLWrappers)☆16Dec 6, 2025Updated 5 months ago
- A GitHub Action to run pyright☆12Dec 5, 2024Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last month
- Up-scale python functions for high-performance computing (HPC)☆72Apr 28, 2026Updated last week
- ☆16Jan 22, 2026Updated 3 months ago
- Source code for the Joint Shapley values: a measure of joint feature importance☆12Sep 14, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python Bash emulation for agents, a port of vercel-labs/just-bash☆47Feb 19, 2026Updated 2 months ago
- ☆11Aug 29, 2022Updated 3 years ago
- Numerically exact Green's functions for lattice polaron models, easily and efficiently☆11Dec 17, 2024Updated last year
- 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
- ☆11Apr 4, 2025Updated last year
- ☆52Mar 24, 2025Updated last year
- Automating Slurm job generation.☆15Aug 16, 2022Updated 3 years ago
- A brief lightning talk on using Julia for research, allowing rapid prototyping of ideas alongside high performance at any scale.☆16Sep 30, 2022Updated 3 years 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.
- 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
- Fast vectorized comparison and Boolean operations in the Wolfram Language.☆17Aug 4, 2019Updated 6 years ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆12Jun 10, 2024Updated last year
- ☆36Mar 26, 2026Updated last month
- Python package template☆19Apr 30, 2026Updated last 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 10 months 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.
- Python implementation of the tensorflow playground online demo☆14Jul 11, 2018Updated 7 years ago
- Python package to compute interaction indices that extend the Shapley Value. AISTATS 2023.☆19Sep 25, 2023Updated 2 years 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
- Dear imgui renderer for wgpu-rs.☆29Jun 24, 2020Updated 5 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago