olsenlabmit / Polymer-Graph-SimilarityLinks
Quantifying Pairwise Chemical Similarity for Polymers
☆15Updated last year
Alternatives and similar repositories for Polymer-Graph-Similarity
Users that are interested in Polymer-Graph-Similarity are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆25Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 9 months ago
- Python program for modelling and simulating polymers.☆36Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- ☆13Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated last month
- A new python package to visualize molecules in dots hover☆13Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- A Python package for data-mining the QM9 dataset☆17Updated 3 months ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆11Updated last year
- ☆17Updated 8 months ago
- Deep Molecular Dreaming☆26Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 3 weeks ago
- ☆40Updated 3 months ago
- ☆10Updated 3 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated 3 weeks ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆19Updated last week
- Unified machine learning model for predicting polymer properties through human language instructions☆17Updated last month
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆18Updated this week
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- rule-based virtual polymer library generator☆37Updated last week
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A Python library for prediction of polymeric material properties.☆17Updated 3 years ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago