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Starred repositories

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Sample-based Quantum Diagonalization: Classically postprocess noisy quantum samples to yield more accurate eigenvalue estimations.

Python 45 12 Updated Feb 6, 2025

Protein-Ligand Benchmark Dataset for Free Energy Calculations

Python 164 16 Updated Jul 29, 2024

SchNet - a deep learning architecture for quantum chemistry

Python 243 68 Updated Sep 4, 2018

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…

Python 314 64 Updated Oct 3, 2023

Berkeley Quantum Synthesis Toolkit

OpenQASM 134 38 Updated Feb 11, 2025

Open Breach and Attack Simulation Platform

Java 894 97 Updated Feb 25, 2025

Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch

Python 448 78 Updated Dec 6, 2024

Generate unicode domains for IDN Homograph Attack and detect them.

Python 1,169 284 Updated Apr 26, 2022

BP+OSD: Belief propagation with ordered statistics post-processing for decoding quantum LDPC codes

Python 73 23 Updated Jan 13, 2025

Reduce - tool for adding and correcting hydrogens in PDB files

C++ 134 36 Updated Nov 14, 2024

Classical molecular simulation code

C 134 83 Updated Jul 13, 2024

The main repository of Open Quantum Platform (OpenQP)

Fortran 31 12 Updated Feb 21, 2025

A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dictionary, uses RDKit

Python 52 7 Updated Dec 24, 2024

Training neural network potentials

Python 367 80 Updated Feb 25, 2025

Build neural networks for machine learning force fields with JAX

Python 109 23 Updated Feb 13, 2025

QED-C: The Quantum Economic Development Consortium provides these computer programs and software for use in the fields of quantum science and engineering.

Jupyter Notebook 152 85 Updated Feb 25, 2025

Universal markup converter

Haskell 36,010 3,448 Updated Feb 24, 2025

Production-Grade Container Scheduling and Management

Go 113,324 40,303 Updated Feb 25, 2025

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Python 278 62 Updated Feb 19, 2024

Optimization model for Irish Election Constituency Districting

TeX 1 1 Updated Aug 12, 2024

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Python 276 82 Updated Feb 26, 2025

Space Group Informed Transformer for Crystalline Materials Generation

Jupyter Notebook 61 9 Updated Aug 4, 2024

Talos Linux is a modern Linux distribution built for Kubernetes.

Go 7,501 613 Updated Feb 25, 2025

An interoperable Python framework for biomolecular simulation.

Python 101 16 Updated Feb 19, 2025

Algorithms for various Network Layouts and Tooling for planning FE Calculations

Jupyter Notebook 15 4 Updated Feb 25, 2025

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Python 592 77 Updated Jan 16, 2025

Faster simulations of fermionic quantum circuits.

Python 40 15 Updated Feb 18, 2025

All of source code of version 10 or later of Floorp Browser, the most Advanced and Fastest Firefox derivative 🦊

C++ 6,388 185 Updated Feb 18, 2025

Calculation of interatomic interactions in molecular structures

Python 84 20 Updated Sep 3, 2024
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