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
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- An open-source effort towards accessible polymer data☆41Updated 5 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆90Updated 4 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆116Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆35Updated 6 months ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆38Updated 2 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- Experimental Design via Bayesian Optimization☆165Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- A Python toolbox to work with molecular similarity☆43Updated 4 months ago
- ☆54Updated 3 months ago
- A Python library for prediction of polymeric material properties.☆22Updated 3 years ago
- A brain for self-driving laboratories☆45Updated 8 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆48Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆35Updated last year
- AIMNet-NSE model☆47Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆58Updated 2 years ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆39Updated last week
- Agentic framework for computational chemistry and materials science workflows☆48Updated last week