Quantum mechanical descriptor generation
☆59Oct 27, 2020Updated 6 years ago
Alternatives and similar repositories for auto-QChem
Users that are interested in auto-QChem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Benchmarking human and machine learning performance.☆34Jun 9, 2020Updated 6 years ago
- Experimental Design via Bayesian Optimization☆184Mar 31, 2026Updated 7 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆133Jan 14, 2026Updated 9 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆106Sep 3, 2026Updated 2 months ago
- ☆19Aug 4, 2024Updated 2 years ago
- 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.
- ☆61Mar 14, 2023Updated 3 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆11Feb 14, 2023Updated 3 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆12Jul 15, 2022Updated 4 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆108Nov 24, 2024Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆142Aug 5, 2022Updated 4 years ago
- 10.26434/chemrxiv-2022-qqxd1☆10Oct 26, 2022Updated 4 years ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆16Sep 29, 2022Updated 4 years ago
- ⚙️🐺 Robotic chemistry made easy☆32Oct 29, 2026Updated last week
- Optimising chemical reactions using machine learning☆155Sep 3, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- GraphRXN☆32May 22, 2023Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Sep 27, 2026Updated last month
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 4 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 6 years ago
- ☆14Aug 20, 2019Updated 7 years ago
- Machine learning model for crystal lattice constant prediction☆14Mar 17, 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
- ☆14Apr 12, 2026Updated 6 months ago
- ☆24May 8, 2019Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated 2 years ago
- ☆11Mar 7, 2023Updated 3 years ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆29Jan 23, 2026Updated 9 months ago
- ☆14Jul 13, 2022Updated 4 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆14Jun 27, 2025Updated last year
- ☆18Mar 25, 2025Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆20Feb 10, 2026Updated 8 months ago
- A Library for Gaussian Processes in Chemistry☆259Oct 11, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆10Jan 25, 2023Updated 3 years ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆22Mar 28, 2025Updated last year
- Reference implementation in python for Citrination api☆14Mar 18, 2026Updated 7 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated 2 years ago
- Software for running the Chemputer in association with the supporting publication in Science☆110Jul 28, 2022Updated 4 years ago
- Python package for analyzing and representing droplets and emulsions☆13Oct 29, 2026Updated last week