A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
☆23Dec 9, 2023Updated 2 years ago
Alternatives and similar repositories for Equivariant-Graph-Transformer
Users that are interested in Equivariant-Graph-Transformer are comparing it to the libraries listed below
Sorting:
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Nov 11, 2023Updated 2 years ago
- ☆22Aug 11, 2023Updated 2 years ago
- Crystal Graph Convolutional Neural Networks tutorial☆31Mar 27, 2023Updated 2 years ago
- ☆29Sep 8, 2024Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- cp2k test☆10May 26, 2019Updated 6 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation☆36Jun 11, 2023Updated 2 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Feb 12, 2026Updated 3 weeks ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆11Jan 29, 2021Updated 5 years ago
- A Deepfake detector based on hybrid EfficientNet CNN and Vision Transformer archietcture. The model is explainable by rendering a heatma…☆15Mar 16, 2022Updated 3 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Jul 22, 2022Updated 3 years ago
- Transformer-based model for chemical reactions☆93Jan 14, 2026Updated last month
- Implementation of Protein Invariant Point Packer (PIPPack)☆35May 28, 2024Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- This repository contains different code examples.☆11Aug 24, 2025Updated 6 months ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- When you face some problem in drug discovery, just delete☆12Aug 3, 2024Updated last year
- ☆10Mar 31, 2023Updated 2 years ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- Schematics and diagrams that explain Artificial Intelligence☆14Dec 28, 2020Updated 5 years ago
- HyFormer: Hybrid Transformer and CNN For Pixel-level Multispectral Image Classification☆16Feb 15, 2023Updated 3 years ago
- A reinforcement learning package implemented in Torch☆11Jan 24, 2016Updated 10 years ago
- Official code for AL-PINNS: Augmented Lagrangian relaxation method for Physics-Informed Neural Networks☆12Jul 29, 2023Updated 2 years ago
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 4 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Implementation of a simple linear regression algorithm in MAMBA☆10Feb 12, 2020Updated 6 years ago
- TransientViT: A novel CNN - Vision Transformer hybrid real/bogus transient classifier for the Kilodegree Automatic Transient Survey☆10Nov 7, 2024Updated last year
- Disordered protein ensemble prediction☆12Feb 19, 2026Updated 2 weeks ago
- atomes: codeblocks dev files☆15Feb 27, 2026Updated last week
- This is the official GDSC repo with all of the source code presented in the video tutorials☆14Jun 27, 2023Updated 2 years ago
- ☆16Feb 27, 2026Updated last week