chertianser

ac-bo-hackathon.github.io

cheapocrest

Conformer generation on the cheap.

chertianser.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

kraken

Code to compute electronic and steric features to create a database of ligands and their properties

MCMC-SymReg

Symbolic Regression using MCMC sampling

molplotly

add-on to plotly which show molecule images on mouseover!

pdcatpdb-code

PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

chertianser/ac-bo-hackathon.github.io

chertianser/cheapocrest

Conformer generation on the cheap.

chertianser/chertianser.github.io

A beautiful, simple, clean, and responsive Jekyll theme for academics

chertianser/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

chertianser/JANUS

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

chertianser/kraken

Code to compute electronic and steric features to create a database of ligands and their properties

chertianser/MCMC-SymReg

Symbolic Regression using MCMC sampling

chertianser/molplotly

add-on to plotly which show molecule images on mouseover!

chertianser/pdcatpdb-code

chertianser/PyEnergyDiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

chertianser/GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

chertianser/selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

chertianser/symbolic_test