List of molecular design using Generative AI and Deep Learning

Experiments with expanded ensembles to explore chemical space

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

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

GaudiMM: A modular optimization platform for molecular design

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

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

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…

Molecular generation using diffusion models and autoregressive transformer models

Deep Learning-Based Property Prediction and Generation of Molecules

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

My PhD dissertation

Benchmarks for generative chemistry

CAMD of a replacement for R134a refrigerant

Molecular design of solvents coupling variational autoencoder and nonlinear programming