Saoge123 / ccgnetView external linksLinks
☆43Feb 27, 2024Updated last year
Alternatives and similar repositories for ccgnet
Users that are interested in ccgnet are comparing it to the libraries listed below
Sorting:
- A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.☆11Jan 14, 2022Updated 4 years ago
- DTI prediction method☆23Jan 22, 2024Updated 2 years ago
- Example scripts using the CSD Python API☆86Feb 5, 2026Updated last week
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Jan 26, 2022Updated 4 years ago
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Oct 8, 2021Updated 4 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆16Sep 13, 2023Updated 2 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- ☆15Nov 5, 2024Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆20Sep 28, 2021Updated 4 years ago
- Python Django Web开发 零基础学习 搭建 待办清单网站 视频地址:☆19Aug 16, 2018Updated 7 years ago
- Dempster-Shafer C++ Library for Evidence Theory☆21Mar 26, 2012Updated 13 years ago
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- ☆283Updated this week
- MatDeepLearn, package for graph neural networks in materials chemistry☆200Mar 20, 2023Updated 2 years ago
- Implementation of https://arxiv.org/abs/1703.00792.☆44Aug 27, 2017Updated 8 years ago
- A formal proof of the irrationality of zeta(3), the Apéry constant [maintainer=@amahboubi,@pi8027]☆25Jan 27, 2026Updated 2 weeks ago
- MDM☆56Feb 9, 2024Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- A script designed to track the detailed submission status on ACS Publishing Platform.☆25Jul 10, 2025Updated 7 months ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Feb 9, 2024Updated 2 years ago
- DOSY processing☆10Mar 11, 2022Updated 3 years ago
- ☆29Apr 17, 2022Updated 3 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- A Universal and Accurate Method for Easily Component identification in Raman Spectroscopy Based on Deep Learning☆35Nov 2, 2025Updated 3 months ago
- MCMG_V1☆76Nov 26, 2022Updated 3 years ago
- CheTo - Chemical Topic Modeling☆33Apr 12, 2021Updated 4 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Jun 6, 2025Updated 8 months ago
- A fast, clean, and composable toolkit for molecular modeling☆39Feb 1, 2026Updated 2 weeks ago
- ☆35Sep 18, 2025Updated 4 months ago
- Simple package for fast molecular similarity searches☆161Feb 3, 2026Updated last week
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- Web platform for the design of DES solvents☆16Aug 16, 2023Updated 2 years ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆13Updated this week
- Benchmarking of 1D pattern classification networks☆10Jul 19, 2023Updated 2 years ago