Chemistry-aware active learning and virtual-curing workflow for BPA-free dental resin backbone discovery.

Combining Psi4 and Numpy for education and development.

JAX implementation of the Mistral 7b v0.2 model

This repository contains demos I made with the Transformers library by HuggingFace.

This is a port of Mistral-7B model in JAX

Equinox implementation of llama3 and llama3.1

Inverse design of metasurface with non-local interations

Occupation matrix control modification VASP

Dataset and code for "Coarse-Grained Density Functional Theory Predictions via Deep Kernel Learning"

A highly efficient implementation of Gaussian Processes in PyTorch

Dataset and code for "Uncertainty-Informed Deep Transfer Learning of PFAS Toxicity"

Data analytics for molecular melting points

Data analytics for molecular solids melting points

Nested Sampling code

Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium di…