I’m Saurav Kumar Roy. I use this site to document hands-on work where machine learning meets chemistry, scientific computing, and open-source software.
Start with OLMO learns chemistry →
Chemistry and machine learning
OLMO learns chemistry
I continued pre-training OLMo-7B on the ChEMBL SMILES training split, then tested the result on MoleculeNet classification and regression tasks while documenting the limits of cross-paper comparisons.
MolGAN
I implemented MolGAN from scratch in PyTorch, combining molecular graph generation with a reinforcement-learning objective for properties such as solubility and synthesizability.
Scientific computing and open source
HEASOFT and X-ray astronomy
My scientific-computing notes cover setting up HEASOFT, configuring the NICER calibration database, and working with light curves, spectra, and FITS data.
Read the HEASOFT setup notes · Explore the JWST project
GSoC and OpenAstronomy
I also document my GSoC proposal work with Stingray and OpenAstronomy, including an interactive database concept for X-ray binary observations.
Read the GSoC proposal · Follow my open-source journey
Other experiments
The rest of the site follows the same build-and-document approach, from a latent-diffusion poem generator to an AI-assisted legal document analyser.
You can also find the underlying projects on GitHub or read my CV.