Computational Chemist | Agentic Workflow Builder | ML for Molecular Discovery

I work at the intersection of quantum chemistry, machine learning, and automation. My focus is chemical space exploration, agent-based workflow design, and building tools that accelerate molecular discovery and scientific decision-making.

Creator and lead developer of an AI-driven workflow platform that integrates ORCA, xTB, Multiwfn, global minima search, catalyst design, stk, ASE, AGAPI, LangGraph, and open source tools.

• Automated molecular generation, workflow planning, verification, and reporting
• Supports quantum chemistry workflows, structure generation, and agent-based execution
• Stack includes LangGraph, PyTorch, Streamlit, NLP, language models, and MongoDB
• GitHub: https://github.com/sandipgiri576/cspilot
• Documentation: https://sandipgiri576.github.io/cspilot
• DOI: 10.5281/zenodo.20568039

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

• Extended stochastic molecule generation and screening workflows with MLIP and new clustering techniques.
• Applied in hydrocarbon discovery and cage-like molecule design.
• Repository: https://github.com/anooplab/pyar

A web-based application for hydrocarbon exploration and visualization of chemical space.

• Supports molecule exploration and visual analysis
• Repository: https://hydromol.github.io

• Building agentic computational chemistry workflows and reproducible automation pipelines
• Developing software for molecular generation, screening, and workflow orchestration
• Publishing research in computational chemistry, materials discovery, and ML-driven design
• Contributing to open-source scientific tools and web-based research utilities

• Quantum chemistry: ORCA, Gaussian, xTB, CREST, Multiwfn, SHARC
• Automation and orchestration: LangGraph, Streamlit, workflow planning, reporting
• Machine learning: PyTorch, ML potentials, property prediction, NLP, language models
• Scientific computing: Python, Bash, HPC workflows, SLURM, data processing
• Data systems: MongoDB, structured research data workflows

• Agentic systems for chemistry and materials science
• Automated molecular design and verification
• Scalable workflows for discovery and screening

• Email: sg.chem4@kgpian.iitkgp.ac.in
• GitHub: https://github.com/sandipgiri576
• LinkedIn: https://www.linkedin.com/in/sandip-giri-88314a197/
• Scholar: https://scholar.google.com/citations?user=C5wiJHAAAAAJ&hl=en
• ORCID: https://orcid.org/0000-0001-9015-5441

Curiosity-driven research, powered by code and creativity.