Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
☆11Jul 15, 2024Updated 2 years ago
Alternatives and similar repositories for mbh_catalyst_ga
Users that are interested in mbh_catalyst_ga are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quick and dirty protonation☆19Jun 15, 2022Updated 4 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆15Oct 21, 2024Updated last year
- BARTSmiles, generative masked language model for molecular representations☆35Jan 9, 2024Updated 2 years ago
- Python version of the modified Seminario method code☆18Nov 15, 2020Updated 5 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆28Oct 31, 2022Updated 3 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 4 years ago
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Sep 17, 2020Updated 6 years ago
- scalable multi-fidelity machine learning☆10Jul 16, 2021Updated 5 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 4 years ago
- Large Language Model for Catalyst Property Prediction☆28Mar 8, 2024Updated 2 years ago
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆20Sep 20, 2026Updated 2 weeks ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 10 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆123Aug 19, 2026Updated last month
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- ☆13Oct 21, 2018Updated 7 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17May 7, 2026Updated 5 months ago
- Solv@TUM - The Solvation Free Energy Database☆15Mar 31, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- ☆10May 6, 2021Updated 5 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆64Oct 2, 2026Updated last week
- sports_science_data☆13Nov 22, 2024Updated last year
- A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.☆19Mar 24, 2026Updated 6 months ago
- ☆24Dec 14, 2025Updated 9 months ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- ☆32Oct 19, 2023Updated 2 years ago
- ☆20Sep 29, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Bogazici University - CMPE150 (Introduction to Computing C) lab notes☆11Dec 20, 2019Updated 6 years ago
- Repository for the tmQMg-L dataset files.☆20Feb 25, 2026Updated 7 months ago
- Generate 3D transition state geometries with GNNs☆13Oct 13, 2020Updated 5 years ago
- ☆30Mar 20, 2026Updated 6 months ago
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆19Apr 12, 2024Updated 2 years ago
- ☆66Jul 25, 2025Updated last year
- ☆12Aug 15, 2023Updated 3 years ago