The Matter Lab

selfies

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

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

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

olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning

Tartarus

A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

group-selfies

gryffin

atlas

A brain for self-driving laboratories

MERMaid

Multimodal aid for mining of chemical reactions from PDFs

Pasithea

Deep Molecular Dreaming

quantum-generative-models

dionysus

For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital Discovery: https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00146b

Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices

da_for_polymers

Augmenting Polymer Datasets via Iterative Rearrangement

stiefelFM

Code for "Stiefel Flow Matching for Moment-Constrained Structure Elucidation"

acdc_laser

MERMES

Multimodal Reaction Mining pipeline for ElectroSynthesis: extract reaction information from figures

atlas-unknown-constraints

Unknown constraints in Bayesian optimization benchmark with Atlas

kreed

Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance

waveflow

Boundary-conditioned normalizing flows for electronic structures.

Artificial-Design-of-Organic-Emitters

Code and data for "Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network".

qcbm

CompositeMS

DELFI

Rational-design-of-organic-molecules-with-inverted-gaps

Code and data for "Rational Design of Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet".

electrode-polishing

MinimalLLM

Minimal & Handy interfaces for using LLMs

ReprNet

Build Representation Network with Python

stereogeneration

Testing generation of molecules with stereoisomers.

aspuru-guzik-group.github.io