b-shields / auto-QChemLinks
Quantum mechanical descriptor generation
☆55Updated 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
Sorting:
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- Experimental Design via Bayesian Optimization☆162Updated 3 years ago
- ☆58Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆85Updated 2 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆113Updated 3 months ago
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- An open-source effort towards accessible polymer data☆40Updated 4 years ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 4 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- ☆43Updated last year
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- ☆35Updated 4 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- ☆63Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆41Updated 8 months ago
- Olympus: a benchmarking framework for noisy optimization and experiment planning☆91Updated last year
- AIMNet-NSE model☆46Updated last year
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- ☆54Updated 2 months ago
- A brain for self-driving laboratories☆45Updated 6 months ago