Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow

Predictive Modeling of High-Entropy Alloys and Amorphous Metallic Alloys Using Machine Learning

Machine-Learning Predictions of Critical Temperatures from Chemical Compositions of Superconductors

Prediction of Curie Temperature using Machine Learning

Automatic Prediction of Band Gaps of Inorganic Materials using Machine Learning

Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules using Convolutional Neural Networks

Official implementation of "Gradient Boosted and Statistical Feature Selection Pipeline for Materials Property Predictions"

High performance datastore for time series and tick data

Best Practices on Recommendation Systems

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

A game theoretic approach to explain the output of any machine learning model.

Crystal graph convolutional neural networks for predicting material properties.

An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]

Percolation Modelling (PM)

Computational modelling of ray propagation through optical elements using the principles of geometric optics (Ray Tracer)

Minimisation of a negative log likelihood fit to extract the lifetime of the D^0 meson (MNLL2ELDM)

Modelling Single & Double Pendulum Systems (MSDPS) - Using finite difference methods for solving ordinary differential equations

Fit interpretable models. Explain blackbox machine learning.

Official implementation of "Current-controlled nanomagnetic writing for reconfigurable magnonic crystals"

Notebooks about Bayesian methods for machine learning

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)

TensorFlow Tutorial and Examples for Beginners (support TF v1 & v2)

The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.

Training Deep AutoEncoders for Collaborative Filtering

pyiron - an integrated development environment (IDE) for computational materials science.

DScribe is a python package for creating machine learning descriptors for atomistic systems.

Chemical Information from the Web

An integrated web-based platform for molecular descriptor and fingerprint computation

A curated list of Cheminformatics libraries and software.