Quantum mechanical descriptor generation
☆57Oct 27, 2020Updated 5 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:
- Experimental Design via Bayesian Optimization☆176Mar 31, 2026Updated 3 months ago
- Benchmarking human and machine learning performance.☆34Jun 9, 2020Updated 6 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆127Jan 14, 2026Updated 5 months ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆94Feb 17, 2026Updated 4 months ago
- ☆19Aug 4, 2024Updated last year
- 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.
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- ☆60Mar 14, 2023Updated 3 years ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆98Nov 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…☆139Aug 5, 2022Updated 3 years ago
- Optimising chemical reactions using machine learning☆150Sep 3, 2024Updated last year
- ⚙️🐺 Robotic chemistry made easy☆32Mar 1, 2023Updated 3 years ago
- ☆14Apr 12, 2026Updated 2 months ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Jun 11, 2026Updated 3 weeks ago
- utilities for calculating bond dissociation energies☆37Jun 30, 2022Updated 4 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.
- ☆14Aug 20, 2019Updated 6 years ago
- Reinforcement learning prioritizes general applicability in reaction optimization☆23Mar 7, 2025Updated last year
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆29Jan 23, 2026Updated 5 months ago
- Machine learning model for crystal lattice constant prediction☆14Mar 17, 2021Updated 5 years ago
- ☆14Jul 13, 2022Updated 3 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- A trivial demo of chemical regioselectivity prediction via machine learning☆14May 22, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A brain for self-driving laboratories☆51May 21, 2025Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆46Apr 27, 2026Updated 2 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 4 months ago
- ☆23May 8, 2019Updated 7 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆32Nov 4, 2024Updated last year
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆50Jun 25, 2026Updated last week
- Reference implementation in python for Citrination api☆14Mar 18, 2026Updated 3 months ago
- molSimplify code☆224May 27, 2026Updated last month
- 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.
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- Python software for laboratory instruments control and automation.☆10Nov 6, 2025Updated 7 months ago
- BayesOpt + LIFT☆83May 15, 2025Updated last year
- ☆15Jun 8, 2022Updated 4 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Python package for analyzing and representing droplets and emulsions☆13Apr 28, 2026Updated 2 months ago