Jiaxin-Xu / POINT2Links
POINT2 Database -- POlymer INformatics Training and Testing Database based on PI1M
☆15Updated last month
Alternatives and similar repositories for POINT2
Users that are interested in POINT2 are comparing it to the libraries listed below
Sorting:
- Dashboard for LLM Drug Discovery Challenge.☆13Updated last year
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆10Updated 5 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆18Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆45Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆12Updated 3 months ago
- ☆14Updated last month
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- ☆18Updated 4 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆28Updated last month
- Diffusion-based molecule conformer generation☆41Updated last year
- rule-based virtual polymer library generator☆41Updated 3 weeks ago
- ☆12Updated 10 months ago
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆17Updated last year
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆21Updated 5 months ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆12Updated 11 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- GraphRXN☆29Updated 2 years ago
- ☆24Updated last year
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆19Updated 4 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- ☆14Updated last year
- Chemprop benchmarking scripts and data for v1☆27Updated last year
- ☆39Updated 2 weeks ago
- ☆29Updated last month
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 11 months ago
- ☆25Updated 11 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 9 months ago
- Diffusion model for transition state prediction☆39Updated last year
- Polymer property prediction with GNNs and deep set learning.☆22Updated 2 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago