CSPilot
Automates molecular generation, quantum-chemistry workflow planning, execution, verification, and reporting across open scientific tools.
Computational chemistry · AI for science
Sandip Giri
Computational Chemist | AI for Molecular & Materials Discovery
Developing computational, machine-learning, and autonomous workflows for exploring chemical spaces from small molecules to polymers, crystals, and MOFs.
Selected research
Building systems to navigate chemical space
Projects include CSPilot, HydroMol, sustainable aviation-fuel candidates, and TADF molecular design.
Research vision
One methodology, four connected chemical spaces
Current work is rooted in small-molecule chemical spaces. The same computational toolkit provides a deliberate route toward polymers, crystals, and metal–organic frameworks.
Current researchSmall molecules
→Polymers
→Crystals
→Expanding directionMOFs
Representations · Generation · Quantum & atomistic simulation · Property prediction · Uncertainty · Active learning · Autonomous workflows
See the research roadmap →Core strategy
Build chemical space like LEGO
The LEGO-based strategy treats chemically meaningful fragments as reusable building blocks. Automated rules connect, substitute, or arrange those blocks to generate candidate structures; fast models screen the larger space; and quantum-chemical calculations refine the most promising candidates.
- Select blocksChoose chemically meaningful fragments.
- AssembleGenerate structures with controlled connection rules.
- ScreenPredict properties and remove unsuitable candidates.
- RefineValidate priorities using quantum chemistry.
Featured software
Tools that make research executable
Recent publications
Selected paper stories
Loading publication stories…
Lab Notes
Work in progress, in public
The Lab Notes system is ready for the first entry.
Timeline
Recent news
Loading research milestones…
Collaboration
Interested in chemical-space exploration, scientific ML, or autonomous computational workflows?
I'm open to research conversations, software collaborations, and opportunities at the intersection of chemistry and AI.
Start a conversation