About

Who We Are

Welcome to the AI-for-Science Systems (AIS²) Lab, where we work on the frontiers of STEM and machine learning/AI. Led by Dr. Bruno Cucco, a senior researcher with over seven years of experience in computational physics/chemistry, high performance computing (HPC), quantum simulation and applied ML/AI. We’re dedicated to building efficient, interpretable algorithms and solutions to accelerate scientific discovery.

What We Do

Our work spans the following (but not limited to) core areas:

• Development of Novel Neural Networks Architectures - We believe that developing novel architectures that are scalable and highly interpretable is a fundamental stepping stone towards unlocking ML/AI true power in STEM.
• Computational Drug Discovery - Building architectures that are both lightweight and interpretable, such as MolXProt, allowed us to predict binding free energies for hundreds of thousands of protein-ligand pairs, moving beyond traditional docking/scoring approaches, while also providing unprecedent insights on atom-residue interactions.
• AI-Driven Solutions - Beyond these applications, our team is also interested in developing AI-assisted solutions for a broad range of quantitative sciences, from physics to financial modeling. As an example, we have developed completely automated ML-assisted pipelines for assets forecasting, achieving competitive Sharpe and CAGR metrics. Our efforts reflect a single goal: to harness ML/AI as a universal engine for science and predictive modeling, capable of bridging distinct domains of science via common mathematical principles.

Our Vision

We envision a future where:

• ML/AI models integrate seamlessly into early-stage drug discovery, providing reliable predictions with chemically/biologically sound binding mechanisms.
• AI-assisted quantum simulations will allow insights on problems previously out of reach.
• Scientific workflows will adopt interpretable AI tools that don’t just predict but explain, regardless of knowledge domain.

Get Involved

Whether you’re a collaborator interested in our research, or passionate about the future of ML/AI in science, we’d love to connect. Explore our projects GitHub/GitLab/Linkedin, and reach out.

For more information please contact us at brunocucco@outlook.com.