akshat998

Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

esm

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

group-selfies

PyTheus

PyTheus, a highly-efficient inverse-design algorithm for quantum optical experiments

JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

GB_GA

Graph-based genetic algorithm

kraken

Code to compute electronic and steric features to create a database of ligands and their properties

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

Marlin

Marlin is an optimized firmware for RepRap 3D printers based on the Arduino platform. Many commercial 3D printers come with Marlin installed. Check with your vendor if you need source code for your specific machine.

Organic-molcules-with-inverted-gaps

Code and data for organic molecules with inverted singlet-triplet gaps.

xyz2graph

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Theseus

Conceptual understanding through efficient inverse-design of quantum optical experiments

tequila

A High-Level Abstraction Framework for Quantum Algorithms

GA

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

3-GRU-Phases-of-Matter

A Quantum Computing library that reconstructs quantum states using 3 stacked GRU Cells.