material-informatics

Text-based modeling of materials.

A workflow to create computation-ready metal-organic framework database.

Superconductors material dataset

MolCrysKit is a Python toolkit for handling molecular crystals / organic-inorganic crystals, providing utilities for parsing crystallographic data, identifying molecules within crystals, and performing various analyses on molecular crystals.

Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.

Implementation of Accurate Prediction of Tensorial Properties via an Equivariant Neural Network (TSENN)

ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data

Repository for the paper "IntelliPore: A Foundation Model for Gas Adsorption in Porous Materials".

Prediction model used in the paper: Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principle Understanding and Machine Learning.

closed loop materials discovery using error correction learning

Machine Learning-Based Multi-Objective Optimization of Ultra-High Temperature Materials for Aerospace Applications.

Microstructural Materials Design Via Deep Adversarial Learning Methodology

Automate everything with python

Gaussian Processes for Cyclic Voltammetry

Mycelium Growth and Structural Compression Datasets

Python tool for converting Excel data into MaiML (JIS K 0200) data elements.

A hands-on portfolio exploring Materials Informatics — combining materials chemistry, computational modeling, and machine learning

Five-stage pipeline that extracts experimental measurements from condensed-matter physics papers and grades every value's provenance against the source sentences.

Bayesian optimization of sputter-deposition

Code and data for the dimensionality reduction paper