qiskit-community / quantum-protein-foldingLinks
Code for the paper "Resource-efficient quantum algorithm for protein folding"
☆13Updated 4 months ago
Alternatives and similar repositories for quantum-protein-folding
Users that are interested in quantum-protein-folding are comparing it to the libraries listed below
Sorting:
- ☆25Updated last year
- Implementation of "Chemical Design with GPU-based Ising Machine"☆13Updated 2 years ago
- PyTorch and PennyLane implementation of Quantum GAN with Hybrid Generator.☆93Updated last year
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- This repository contains the source code of Exploring the Advantages of Quantum Generative Adversarial Networks in Generative Chemistry☆26Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- Neural relational inference for molecular dynamics simulations☆57Updated 2 years ago
- Collection of data sets of molecules for a validation of properties inference☆113Updated 7 years ago
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Graph-based genetic algorithm☆92Updated 4 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆31Updated 4 months ago
- Biobb_amber is a BioBB category for AMBER MD package.☆13Updated this week
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Quantum Computing and Machine Learning for Drug Design and Proteins Engineering☆14Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- ☆170Updated 3 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆30Updated 3 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆131Updated last year
- Transformer in Chemical Language Model sometimes misunderstands chirality☆12Updated last year
- Restricted Boltzmann Machine for the Ising model in PyTorch☆10Updated 7 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 4 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Refined and extended version of ChemTS☆115Updated 3 months ago
- Δ-QML for medicinal chemistry☆103Updated 6 months ago
- ☆11Updated last year
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆17Updated last year
- Generative modeling of molecular dynamics trajectories☆179Updated 7 months ago
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago