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 last month
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- rule-based virtual polymer library generator☆47Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- Diffusion-based molecule conformer generation☆45Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆28Updated 3 weeks ago
- ☆25Updated 7 months ago
- Example scripts using the CSD Python API☆84Updated this week
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago
- A benchmark dataset for polymer informatics.☆82Updated 4 years ago
- ☆18Updated last year
- ☆21Updated 10 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- ☆35Updated 5 months ago
- Refined and extended version of ChemTS☆120Updated 4 months ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆25Updated 7 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆56Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- AIMNet-NSE model☆46Updated 2 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆33Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Updated last year
- An object-aware diffusion model for generating chemical reactions☆143Updated last year
- ☆23Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆40Updated last month
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆35Updated 3 years ago
- Predict optical properties of molecules with machine learning.☆33Updated 4 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆81Updated 2 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆25Updated 7 months ago