b-shields / EvML
Benchmarking human and machine learning performance.
☆33Updated 4 years ago
Alternatives and similar repositories for EvML:
Users that are interested in EvML are comparing it to the libraries listed below
- Quantum mechanical descriptor generation☆53Updated 4 years ago
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆67Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆93Updated 4 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 8 months ago
- An open-source effort towards accessible polymer data☆32Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆28Updated 7 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆59Updated last year
- Experimental Design via Bayesian Optimization☆129Updated 2 years ago
- Code to build a probabilistic predictive model for HSP☆36Updated 3 years ago
- A brain for self-driving laboratories☆33Updated 2 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆26Updated 7 months ago
- Machine learning predictions of bond dissociation energy☆57Updated 6 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated 10 months ago
- rule-based virtual polymer library generator☆32Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆51Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆42Updated this week
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- AIMNet-NSE model☆42Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆19Updated last year
- ☆19Updated 2 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆29Updated 6 months ago
- ☆39Updated 11 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- utilities for calculating bond dissociation energies☆34Updated 2 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago