Crystal Graph Convolutional Neural Networks tutorial
☆31Mar 27, 2023Updated 2 years ago
Alternatives and similar repositories for CGCNN_tutorial
Users that are interested in CGCNN_tutorial are comparing it to the libraries listed below
Sorting:
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Feb 4, 2026Updated last month
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 6 months ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Universal atomic embedding based on crystalTransfomer☆25Jan 11, 2025Updated last year
- Ferroelectric/Ferroelastic domain wall builder☆23Oct 17, 2024Updated last year
- A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.☆23Dec 9, 2023Updated 2 years ago
- Crystal Edge Graph Attention Neural Network☆23Jun 17, 2024Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆21Nov 13, 2021Updated 4 years ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 3 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆30Jan 3, 2025Updated last year
- NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…☆68May 3, 2024Updated last year
- code package with elemental property dictionary that trains a model based on training dataset and gives prediction on new perovskite comp…☆30May 15, 2018Updated 7 years ago
- ☆22Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- Crystal graph convolutional neural networks for predicting material properties.☆825Sep 6, 2021Updated 4 years ago
- ☆35Sep 18, 2025Updated 5 months ago
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Jul 22, 2022Updated 3 years ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆61Jun 18, 2024Updated last year
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- 一个单文件的 AI 角色扮演聊天前端,灵感来自 SillyTavern。☆24Oct 17, 2025Updated 4 months ago
- A protein language model for learning the SARS-CoV-2 fitness landscape☆12Apr 22, 2025Updated 10 months ago
- Python package for Moiré EXciton calculations☆12Aug 22, 2025Updated 6 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- A minimal re-implementation of orthogonal fine-tuning (OFT) for LLMs. Based on nanoGPT and minLoRA.☆13Nov 17, 2023Updated 2 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- Materials representation plays a key role in machine learning based prediction of materials properties and new materials discovery. Curre…☆13Jan 15, 2021Updated 5 years ago
- ☆11Jun 11, 2025Updated 8 months ago
- Hands-on repository for fine-tuning Large Language Models (LLMs) in the clinical domain with tutorials☆13Jan 9, 2026Updated last month
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Workshop that will take you from Graph Neural Networks (GNNs) to Transformers, architectures which have led to numerous breakthrough achi…☆13Sep 11, 2023Updated 2 years ago
- ☆13Nov 2, 2024Updated last year
- European Summer School on AI Course "Machines Climbing Pearl's Ladder of Causation"☆14Feb 20, 2024Updated 2 years ago
- ☆11Jan 17, 2025Updated last year
- Line templates for RMG☆19Feb 25, 2026Updated last week
- Official GitHub repository of the lecture "Multimodal Deep Learning for Recommendation", at the 2024 ACM RecSys Summer School☆12Oct 12, 2024Updated last year