Projects

Selected projects from my research and hackathons

Generative Models

  • DeepCV - A Generative model to learn and generate collective variables (CVs) for enhanced sampling molecular simulations, using deep autoencoder neural network (DAENN) model (non-iterative approach) and a Min-Max game for loss customization
  • SymRegCV - Symbolic regression generative model for collective variables construction using Bayesian Machine Scientist
  • TransforMol - An LLM quantum chemistry agent assistant that routes natural-language queries to specialized graph transformer and MLP models (built with PyTorch and LangChain)

Foundation Model for Quantum Chemistry

  • mlff - Machine Learning Force Field (MLFF) models factory for chemistry and drug discovery
  • mlff-nim-deploy - Deploy Pretrained, Optimized MLFF Model with NVIDIA ALCHEMI NIM Models

Computational Chemistry Tools

Programming and HPC

Side Projects