theochem / SelectorLinks
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.
☆24Updated this week
Alternatives and similar repositories for Selector
Users that are interested in Selector are comparing it to the libraries listed below
Sorting:
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆52Updated last year
- GNN models and Datasets for Halogen BDEs☆10Updated last year
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆69Updated 3 months ago
- ☆21Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Python-based library for working with computational chemistry files☆21Updated 6 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- Introduction to Quantum Mechanics for Chemists☆40Updated 6 months ago
- ☆12Updated 6 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆13Updated 4 years ago
- An Extended Periodic Table of Neutral and Charged Atomic Species☆23Updated last month
- Computational Chemistry☆24Updated 3 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆12Updated 2 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 2 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Quantum mechanic mass spectrometry calculation program☆47Updated 2 months ago
- quantum chemistry common driver and databases☆17Updated 2 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Python script to lookup pKa values☆26Updated last month
- Solv@TUM - The Solvation Free Energy Database☆12Updated last year
- A reinforcement learning library for material and molecule optimization☆31Updated last year