A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

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

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

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

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

https://arxiv.org/abs/2102.11439

Graph-based genetic algorithm

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

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

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…

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

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

Conceptual understanding through efficient inverse-design of quantum optical experiments

A High-Level Abstraction Framework for Quantum Algorithms

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

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