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Starred repositories
Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.
Protein-Ligand Benchmark Dataset for Free Energy Calculations
SchNet - a deep learning architecture for quantum chemistry
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules…
Open Breach and Attack Simulation Platform
Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
Generate unicode domains for IDN Homograph Attack and detect them.
BP+OSD: Belief propagation with ordered statistics post-processing for decoding quantum LDPC codes
Reduce - tool for adding and correcting hydrogens in PDB files
The main repository of Open Quantum Platform (OpenQP)
A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit
Build neural networks for machine learning force fields with JAX
QED-C: The Quantum Economic Development Consortium provides these computer programs and software for use in the fields of quantum science and engineering.
Production-Grade Container Scheduling and Management
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
Optimization model for Irish Election Constituency Districting
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Space Group Informed Transformer for Crystalline Materials Generation
Talos Linux is a modern Linux distribution built for Kubernetes.
An interoperable Python framework for biomolecular simulation.
Algorithms for various Network Layouts and Tooling for planning FE Calculations
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Faster simulations of fermionic quantum circuits.
All of source code of version 10 or later of Floorp Browser, the most Advanced and Fastest Firefox derivative 🦊
Calculation of interatomic interactions in molecular structures