TRI-AMDD / PolyGenLinks
☆25Updated 6 months ago
Alternatives and similar repositories for PolyGen
Users that are interested in PolyGen are comparing it to the libraries listed below
Sorting:
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆25Updated 2 weeks ago
- ☆35Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- rule-based virtual polymer library generator☆47Updated last month
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- ☆18Updated last year
- Polymer property prediction with GNNs and deep set learning.☆24Updated 2 years ago
- ☆21Updated 9 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆45Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- G-SchNet extension for SchNetPack☆62Updated this week
- ☆18Updated last year
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆13Updated 2 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆15Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆21Updated 3 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆24Updated 7 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆30Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Unified machine learning model for predicting polymer properties through human language instructions☆23Updated 6 months ago
- ☆48Updated 3 years ago
- A benchmark dataset for polymer informatics.☆79Updated 4 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Updated 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- A Python library for prediction of polymeric material properties.☆20Updated 3 years ago
- MLP training for molecular systems☆54Updated last week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 2 years ago
- A package for all physics based/related models☆53Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year