Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
☆20Jun 9, 2024Updated 2 years ago
Alternatives and similar repositories for BigSMILES_homopolymer
Users that are interested in BigSMILES_homopolymer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Polymer property prediction with GNNs and deep set learning.☆34May 31, 2023Updated 3 years ago
- Quantifying Pairwise Chemical Similarity for Polymers☆15Jan 23, 2024Updated 2 years ago
- Generator of SMILES string from bigSMILES with extension☆36May 15, 2025Updated last year
- ☆29Jun 18, 2026Updated 3 weeks ago
- Implementation of "Chemical Design with GPU-based Ising Machine"☆14Jul 11, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A script designed to track the detailed submission status on ACS Publishing Platform.☆25Jul 10, 2025Updated 11 months ago
- ☆12Dec 2, 2022Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆29Jun 10, 2026Updated 3 weeks ago
- Unified machine learning model for predicting polymer properties through human language instructions☆33May 6, 2025Updated last year
- Learning free energy landscapes using artificial neural networks☆15Nov 30, 2017Updated 8 years ago
- rule-based virtual polymer library generator☆54Dec 23, 2025Updated 6 months ago
- Shared repo for trajectory analysis and infrastructure development☆24Feb 21, 2024Updated 2 years ago
- ☆36Jul 18, 2025Updated 11 months ago
- ☆21Apr 9, 2024Updated 2 years 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.
- The repository for the generative pretrained model on polymer generation☆20Mar 20, 2026Updated 3 months ago
- ☆22Nov 19, 2024Updated last year
- ☆14Jul 5, 2022Updated 4 years ago
- An open-source effort towards accessible polymer data☆46Dec 26, 2020Updated 5 years ago
- A curated database of surfactants and their experimentally determined physical properties and multi-property graph neural network ensembl…☆20May 20, 2026Updated last month
- ☆17Oct 29, 2025Updated 8 months ago
- Shiny app to easily create publishable plots for scientific papers☆41Aug 9, 2025Updated 11 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆24Oct 12, 2022Updated 3 years ago
- ☆25Jan 22, 2025Updated last year
- 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.
- A Python library for prediction of polymeric material properties.☆25May 6, 2022Updated 4 years ago
- ☆21Feb 16, 2024Updated 2 years ago
- BigSMILES☆11Jun 16, 2024Updated 2 years ago
- Gibbs-Helmholtz Graph Neural Network☆21Aug 31, 2023Updated 2 years ago
- Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)☆14Jul 29, 2017Updated 8 years ago
- Summer 2020 reading group on uncertainty quantification☆24Jul 24, 2020Updated 5 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 3 months ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆30Jul 2, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Supplementary scripts for Z1+ users☆19Dec 12, 2025Updated 6 months ago
- fuses molecular language and graph representation for property prediction☆25Jun 1, 2024Updated 2 years ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆92Nov 17, 2023Updated 2 years ago
- Flow Matching with Gaussian Process Priors for Probabilistic Time Series Forecasting, ICLR 2025☆38Dec 4, 2025Updated 7 months ago
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated last month
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆12Oct 18, 2025Updated 8 months ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆75Aug 26, 2023Updated 2 years ago