b-shields / EvMLLinks
Benchmarking human and machine learning performance.
☆34Updated 5 years ago
Alternatives and similar repositories for EvML
Users that are interested in EvML are comparing it to the libraries listed below
Sorting:
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Machine learning predictions of bond dissociation energy☆65Updated last year
- An open-source effort towards accessible polymer data☆40Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆85Updated 2 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆113Updated 3 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- ☆35Updated 4 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- AIMNet-NSE model☆46Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Synthesis generative model☆48Updated 7 months ago
- ☆15Updated 3 years ago
- Experimental Design via Bayesian Optimization☆162Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆15Updated 4 years ago
- Predicting reaction performance using machine learning☆59Updated 5 years ago