Projects
Selected projects from my research and hackathons
Machine Learning and Data Science
- TransforMol - An LLM quantum chemistry agent assistant that routes natural-language queries to specialized graph transformer and MLP models (built with PyTorch and LangChain)
- Spotfiy Behavior Analysis - Extracting Spotify playlist emotions for personalized music recommendations
- 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
Foundation Model for Chemistry and Drug Discovery
- 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
Quantum Chemistry
- OctaDist - Software for calculating octahedral distortion parameters (WebApp)
- MoleView - A light weight 3D molecular viewer (WebApp)
Programming and HPC
Hackathon
- Skiptify - Spotify music skipping assistant (BaselHack 2022)
- Emotion detection - Detect your emotion through facial expression (HackZurich 2022)
- MiGARDEN - Make your shopping sustainable (HackZurich 2021)
- TMLCC 2021 - Predicting the gas adsorption ability of metal-organic frameworks (MOFs)
- Kaggle’s Predicting Molecular Properties - Predict the magnetic interaction between two atoms in a molecule