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a-practical-guide-to-quantum-machine-learning-and-quantum-optimization

A Practical Guide to Quantum Machine Learning and Quantum Optimization, published by Packt

active-space-model-for-femoco

advanced-python-development

Source Code for 'Advanced Python Development' by Matthew Wilkes

ai-code-translator

Use AI to translate code from one language to another.

algebras-for-physicists

Symbolic calculation of non-commutative algebraic expressions with Haskell

alphafold

Open source code for AlphaFold.

amazon-bedrock-workshop

This is a workshop designed for Amazon Bedrock a foundational model service.

amber-maestro-lipid-tutorial

Tutorial to build AMBER compatable protein+lipid systems

amber-membrane_protein_tutorial

Tutorial on the setup and simulation of a membrane protein with AMBER Lipid20 and PACKMOL-Memgen

amber-umbrella_com_restraint_tutorial

Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane

arb

C library for arbitrary-precision ball arithmetic

atomicorbitals

A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.

attention-ocr

A Tensorflow model for text recognition (CNN + seq2seq with visual attention) available as a Python package and compatible with Google Cloud ML Engine.

autochem

Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.

autodock-gpu

AutoDock for GPUs and other accelerators

awesome-deeplearning-resources

Deep Learning and deep reinforcement learning research papers and some codes

awesome-openai

A curated list of all things awesome about OpenAI

awesome-public-datasets

A topic-centric list of HQ open datasets.

awesome-quantum-machine-learning

Here you can get all the Quantum Machine learning Basics, Algorithms ,Study Materials ,Projects and the descriptions of the projects around the web

bagel

Brilliantly Advanced General Electronic-structure Library

bayesian_optimization_theory_and_practice_with_python

bde

utilities for calculating bond dissociation energies

blopex

boost-cmake

Easy Boost integration in CMake projects

btw-ff

A forcefield to describe the structures and properties of metal-organic frameworks

buckygen

Generate fullerenes

bvae-im

Implementation of "Chemical Design with GPU-based Ising Machine"

cct3

CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to CCSDt defining the CC(t;3) approach.

cephes

Mirror of the Cephes C source for reference

cgnet

learning coarse-grained force fields