jaechanglim / CH485---Artificial-Intelligence-and-ChemistryLinks
CH485 - Artificial Intelligence and Chemistry
☆14Updated 5 years ago
Alternatives and similar repositories for CH485---Artificial-Intelligence-and-Chemistry
Users that are interested in CH485---Artificial-Intelligence-and-Chemistry are comparing it to the libraries listed below
Sorting:
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆19Updated 2 years ago
- ☆11Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆13Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated last year
- ☆12Updated 6 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last month
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- ☆14Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Generative model for molecular distance geometry☆39Updated 2 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆10Updated 5 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 2 months ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago