☆16Oct 29, 2025Updated 6 months ago
Alternatives and similar repositories for polyID
Users that are interested in polyID are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆35Jul 18, 2025Updated 10 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- ☆24Feb 13, 2025Updated last year
- rule-based virtual polymer library generator☆52Dec 23, 2025Updated 4 months ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆34Apr 14, 2026Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆21Jun 6, 2024Updated last year
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Feb 24, 2024Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Apr 27, 2026Updated 3 weeks ago
- A dissipative particle dynamics (DPD) project.☆13Aug 16, 2023Updated 2 years ago
- A reinforcement learning library for material and molecule optimization☆33Apr 4, 2024Updated 2 years ago
- ☆11Mar 31, 2023Updated 3 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Apr 21, 2026Updated last month
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆28Jul 2, 2024Updated last year
- Batch Bayesian Optimization within the Model Reification and Fusion Framework☆10Oct 8, 2021Updated 4 years ago
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 5 years ago
- The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)☆32Apr 21, 2024Updated 2 years ago
- Examples for the signac framework.☆15Apr 20, 2026Updated last month
- The repository for the generative pretrained model on polymer generation☆18Mar 20, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆14Jan 1, 2025Updated last year
- ☆11May 12, 2026Updated last week
- A toolset and pipeline for running zero shot and supervised protein fitness prediction, drop in compatible with scikitlearn☆13Nov 28, 2025Updated 5 months ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- ☆16Jan 26, 2024Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆259Feb 2, 2026Updated 3 months ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆23Oct 2, 2024Updated last year
- Base image providing dependencies for ASKCOS Docker images☆12Jun 14, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆32Sep 3, 2024Updated last year
- Tools for ThermoML parsing☆21Sep 20, 2021Updated 4 years ago
- ☆13Jun 11, 2025Updated 11 months ago
- ☆10Feb 3, 2025Updated last year
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"☆14Jul 28, 2020Updated 5 years ago
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 3 years ago