Name: RITESH KUMAR
Type: User
Company: University of Chicago
Bio: Schmidt AI in Science Postdoctoral Fellow,
Pritzker School of Molecular Engineering
Location: Chicago, IL, USA
Blog: https://sites.google.com/view/ritesh-kumar-cat/home
RITESH KUMAR's Projects
An atom-bond transformer-based message passing neural network for molecular property prediction.
The official AiiDA plugin for Quantum ESPRESSO
AIMNet-NSE model
Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
ANI-1 neural net potential with python interface (ASE)
An experimental open-source attempt to make GPT-4 fully autonomous.
Accelerated Design of Layered Materials with Bayesian Optimization
Implement the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term
Repository for predicting conductivities through Arrhenious parameters for polymer electrolytes.
Chemcrow
Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
This package provides tools for transfer learning with chemprop
CheTo - Chemical Topic Modeling
Chemistry Oriented Bayesian Optimization Library
CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
Large language models to generate stable crystals.
:bar_chart: Path to a free self-taught education in Data Science!
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)
For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets
OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
Workflow tools for electrolyte design project
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Library for training Gaussian Processes on Molecules