aspuru-guzik-group / MERMaidLinks
Multimodal aid for mining of chemical reactions from PDFs
☆32Updated 5 months ago
Alternatives and similar repositories for MERMaid
Users that are interested in MERMaid are comparing it to the libraries listed below
Sorting:
- Agentic framework for computational chemistry and materials science workflows☆42Updated this week
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆38Updated 3 weeks ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 2 months ago
- A Python library for prediction of polymeric material properties.☆22Updated 3 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆12Updated 2 years ago
- ☆54Updated 2 months ago
- rule-based virtual polymer library generator☆47Updated 2 months ago
- AIMNet-NSE model☆46Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Synthesis generative model☆48Updated 7 months ago
- ☆35Updated 4 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Mindless molecule generator in a Python package.☆39Updated last week
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- ☆10Updated 5 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- ☆25Updated 5 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- A package for all physics based/related models☆53Updated last year
- ☆15Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago