PhD Student | Python Enthusiast | ML & Automation Explorer

Welcome to my GitHub! I am a passionate researcher delving into the world of chemical compound space exploration, molecular design, and virtual screening. My journey revolves around blending quantum mechanics (QM), machine learning (ML), and automation to accelerate scientific discovery.

• Customize Interatomic ML Potentials: Developing machine learning models tailored for atomic interactions.
• Automation: Building workflows to streamline molecular design and virtual screening.
• Database & Web Apps: Creating platforms for SMILES-to-property predictions and inverse molecular design.
• Quantum Chemistry Integration: Merging QM calculations with ML for deeper insights.

PyAr
A toolkit for the exploration of chemical compound space using machine learning and automation.

Made with ❤️ under anooplab

• Programming: Python
• Tech: Machine Learning, Automation, Web Development, Database Management
• Domains: Quantum Chemistry, Molecular Modeling, Inverse Design

• Advanced quantum machine learning
• Scalable automation for virtual screening

• Avid reader of personal experiences from computational chemists and other inspiring figures.
• Nature lover & travel enthusiast.
• myNoise white music fan for focus and relaxation.

“Curiosity-driven research, powered by code and creativity.”