leojklarner / gaucheLinks
A Library for Gaussian Processes in Chemistry
☆246Updated last year
Alternatives and similar repositories for gauche
Users that are interested in gauche are comparing it to the libraries listed below
Sorting:
- Boltzmann Generators and Normalizing Flows in PyTorch☆184Updated last year
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- A collection of QM data for training potential functions☆187Updated 9 months ago
- ☆226Updated last year
- Experimental Design via Bayesian Optimization☆163Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆276Updated last year
- Training neural network potentials☆454Updated this week
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated 2 years ago
- Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…☆89Updated 2 years ago
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆139Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- molfeat - the hub for all your molecular featurizers☆220Updated 6 months ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Neural Network Force Field based on PyTorch☆282Updated 3 months ago
- Converts an xyz file to an RDKit mol object☆288Updated 10 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- OpenMM plugin to define forces with neural networks☆217Updated 9 months ago
- ☆90Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆160Updated 6 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆170Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆252Updated 5 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- G-SchNet - a generative model for 3d molecular structures☆144Updated 2 years ago
- Explainer for black box models that predict molecule properties☆343Updated 7 months ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- jax library for E3 Equivariant Neural Networks☆221Updated 3 months ago
- ATOM3D: tasks on molecules in three dimensions☆315Updated 2 years ago
- Pytorch differentiable molecular dynamics☆181Updated 3 years ago
- ☆71Updated 2 years ago