lamalab-org / PolyMetriXLinks
PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.
☆20Updated last week
Alternatives and similar repositories for PolyMetriX
Users that are interested in PolyMetriX are comparing it to the libraries listed below
Sorting:
- Multimodal aid for mining of chemical reactions from PDFs☆28Updated 3 months ago
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- A Python library for prediction of polymeric material properties.☆19Updated 3 years ago
- The MOF website for property prediction and community engagement.☆35Updated 5 months ago
- Agentic framework for computational chemistry and materials science workflows☆36Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- A template for Python packages. Developed by the @quantum-accelerators☆61Updated last week
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆36Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- tmQM dataset files☆54Updated 6 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- Synthesis generative model☆47Updated 5 months ago
- ☆51Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆34Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- a curated list of resources for everyone interested in learning about digital chemistry☆27Updated 3 weeks ago
- rule-based virtual polymer library generator☆46Updated 2 weeks ago
- AIMNet-NSE model☆46Updated last year
- ☆43Updated 3 months ago
- A package for all physics based/related models☆53Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated last week