List of Molecular and Material 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)

Molecular generation using diffusion models and autoregressive transformer models

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…

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

This Python project uses neural networks and genetic algorithms to design bioinsecticide compounds targeting specific proteins. By leveraging IC50 values from FASTA sequences, it generates and optimizes SMILES representations, enhancing the efficacy and specificity of bioinsecticides.

Deep Learning-Based Property Prediction and Generation of Molecules

My PhD dissertation

Molecular design of solvents coupling variational autoencoder and nonlinear programming

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

CAMD of a replacement for R134a refrigerant

Benchmarks for generative chemistry