My PhD dissertation

Deep Learning-Based Property Prediction and Generation of Molecules

Benchmarks for generative chemistry

MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to genera…

CAMD of a replacement for R134a refrigerant

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Experiments with expanded ensembles to explore chemical space

Molecular generation using diffusion models and autoregressive transformer models

Multi-objective generative AI for designing novel brain-targeting small molecules.

An interactive data exploration tool for json structured ionic liquid data from ILThermo (NIST)

GaudiMM: A modular optimization platform for molecular design

GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

Molecular design of solvents coupling variational autoencoder and nonlinear programming

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

List of Molecular and Material design using Generative AI and Deep Learning