Script for generating the Many Body Distribution Functionals and Density of Functionals representations
☆14Jan 28, 2025Updated last year
Alternatives and similar repositories for MBDF
Users that are interested in MBDF are comparing it to the libraries listed below
Sorting:
- Quantum machine learning (QML) molecular representations and core functions☆24Feb 21, 2026Updated last week
- ☆20Jan 31, 2021Updated 5 years ago
- TDEP Tutorials☆34Jun 1, 2025Updated 9 months ago
- Proof your AI agent still works. Regression testing with golden baselines, tool-call diffing, and output drift detection. MCP server + Cl…☆45Updated this week
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆19Feb 1, 2026Updated last month
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆42Updated this week
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated last year
- A Selenium bot that checks for the availability of Badminton courts in Singapore. (Active Sg and OnePA)☆14May 22, 2023Updated 2 years ago
- ☆11Jun 11, 2025Updated 8 months ago
- ☆10Dec 17, 2020Updated 5 years ago
- Sistem pakar simple dengan metode forward chaining☆17Jan 4, 2021Updated 5 years ago
- Discrete Hidden Markov Models with Numba☆12Aug 31, 2021Updated 4 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Jul 24, 2021Updated 4 years ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- ☆15Nov 21, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated last year
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- Companion code release to "Bayesian Optimization of Function Networks", published in NeurIPS 2021.☆11Jan 12, 2025Updated last year
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Feb 1, 2025Updated last year
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Cross-platform CMake/C++ library to get the installation prefix of shared library in a relocatable way.☆17Dec 1, 2024Updated last year
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated last week
- Real-time meshing the contours of 3D scalar fields with the dual contouring algorithm in plain C++ and OpenGL/CUDA. Along with seam handl…☆17May 9, 2024Updated last year
- A simple to use progress bar for C++☆13Oct 20, 2022Updated 3 years ago
- GNN enabled surrogate modeling for chemical docking☆15Nov 3, 2022Updated 3 years ago
- ☆62Sep 18, 2025Updated 5 months ago
- ☆12Jun 3, 2019Updated 6 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Feb 11, 2026Updated 2 weeks ago