tsudalab / fmqaLinks
A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)
☆24Updated 2 years ago
Alternatives and similar repositories for fmqa
Users that are interested in fmqa are comparing it to the libraries listed below
Sorting:
- ☆46Updated last month
- 「機械学習による分子最適化」のサポートページ☆12Updated last year
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆84Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated this week
- Materials Design by Monte Carlo Tree Search☆35Updated 4 years ago
- ☆26Updated last year
- Atomistic simulation hands on tutorial on Matlantis☆64Updated 5 months ago
- COMBO for Python 3☆34Updated 3 years ago
- 分子動力学法ステップ・バイ・ステップ☆17Updated 6 years ago
- Deep Molecular Dreaming☆25Updated last year
- Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters☆17Updated last year
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆20Updated 4 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- 『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）☆24Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated crystal structure analysis based on blackbox optimisation☆34Updated last year
- Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein☆13Updated 9 months ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 2 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated 3 months ago
- A Python package for data-mining the QM9 dataset☆20Updated 10 months ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- ☆27Updated last week
- Quantum machine learning (QML) molecular representations and core functions☆24Updated last year
- Solv@TUM - The Solvation Free Energy Database☆13Updated last year
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 4 months ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆10Updated 4 years ago