owencqueen / PolymerGNNLinks
Polymer property prediction with GNNs and deep set learning.
☆25Updated 2 years ago
Alternatives and similar repositories for PolymerGNN
Users that are interested in PolymerGNN are comparing it to the libraries listed below
Sorting:
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆18Updated last year
- rule-based virtual polymer library generator☆47Updated 2 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆27Updated last week
- Diffusion model for transition state prediction☆44Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 2 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆32Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- Example scripts using the CSD Python API☆84Updated 2 weeks ago
- ☆21Updated 9 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆80Updated 2 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆24Updated 7 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated this week
- ☆35Updated 4 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 7 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 11 months ago
- A benchmark dataset for polymer informatics.☆81Updated 4 years ago
- An object-aware diffusion model for generating chemical reactions☆141Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 7 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- A package for all physics based/related models☆53Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- ☆25Updated 6 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Diffusion-based molecule conformer generation☆44Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆39Updated 2 weeks ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Refined and extended version of ChemTS☆119Updated 3 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago