yliuhz / PMAW
Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"
☆10Updated 2 years ago
Alternatives and similar repositories for PMAW:
Users that are interested in PMAW are comparing it to the libraries listed below
- ☆12Updated last year
- Deep learning for molecules quantum chemistry properties prediction☆38Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Molecular SMILE generation with recurrent neural networks☆19Updated 8 months ago
- ☆27Updated 10 months ago
- ☆15Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- ☆22Updated last year
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆46Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆26Updated 9 months ago
- ☆17Updated 4 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆19Updated 4 months ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆30Updated 4 months ago
- ☆25Updated 6 months ago
- ☆15Updated 3 months ago
- coming soon☆28Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆13Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- A quantitative benchmark and analysis of molecular large language models.☆16Updated 3 months ago
- ☆20Updated 4 years ago
- An efficient curriculum learning-based strategy for molecular graph learning☆16Updated last year
- Chemistry-related Python utilities used in the RXN universe☆24Updated 8 months ago
- ☆30Updated 2 years ago
- Diffusion-based molecule conformer generation☆39Updated 11 months ago
- ☆25Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 8 months ago