Jiaxin-Xu / POINT2Links
POINT2 Database -- POlymer INformatics Training and Testing Database based on PI1M
☆14Updated last month
Alternatives and similar repositories for POINT2
Users that are interested in POINT2 are comparing it to the libraries listed below
Sorting:
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 10 months ago
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆42Updated 2 years ago
- ☆14Updated last month
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆20Updated 4 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 10 months ago
- ☆37Updated last week
- ☆17Updated 4 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 9 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆18Updated last month
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆10Updated 4 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated 3 weeks ago
- ☆11Updated 9 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆40Updated last year
- ☆18Updated last week
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆14Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- ☆23Updated 2 months ago
- ☆24Updated 11 months ago
- rule-based virtual polymer library generator☆41Updated 3 weeks ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆26Updated 10 months ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- Molecular Library Toolbox☆59Updated last month