The Nutmeg machine learning models
☆11Jan 23, 2025Updated last year
Alternatives and similar repositories for nutmeg
Users that are interested in nutmeg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Aug 29, 2022Updated 3 years ago
- Repository for material from the 2022 MC/MD Summer Workshop☆14Jul 12, 2024Updated 2 years ago
- Theory Infused Neural Network☆11May 6, 2026Updated 2 months ago
- ☆16Feb 9, 2026Updated 5 months ago
- CNV Rapid Aberration Detection And Reporting☆12Mar 2, 2021Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Machine Learning tools for Coarse Graining☆32Updated this week
- A collection of QM data for training potential functions☆198Feb 25, 2026Updated 4 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- High level API for using machine learning models in OpenMM simulations☆176Updated this week
- ☆70Jul 9, 2026Updated last week
- MegEngine implementation of Diffusion Models.☆19Aug 8, 2022Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆348Apr 10, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- PyPEF – Pythonic Protein Engineering Framework☆16Updated this week
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- ☆42Oct 8, 2024Updated last year
- ☆19Nov 3, 2025Updated 8 months ago
- Python client for TeraChem Cloud☆13Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- a pytorch version for GREMLIN, used to predict the protein contacts by coevolution method.☆17May 30, 2021Updated 5 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆64Dec 10, 2025Updated 7 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Useful Collective Variables for OpenMM☆18May 9, 2024Updated 2 years ago
- ☆57Jun 16, 2026Updated last month
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆36Apr 23, 2026Updated 2 months ago
- CArbohydrate-Protein Site IdentiFier☆16Aug 22, 2023Updated 2 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆43May 1, 2023Updated 3 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆49Jun 27, 2023Updated 3 years ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 3 weeks ago
- A Deep Architecture for Synapse Detection in Multiplexed Fluorescence Images☆14May 28, 2019Updated 7 years ago
- Molecular dynamics simulations in Python and Cython. Simulates Lennard-Jones particles in the NVE ensemble using the Verlet method and hi…☆12Jun 2, 2015Updated 11 years ago
- ☆14Feb 28, 2022Updated 4 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- ☆51Nov 29, 2025Updated 7 months ago