ÈÕ±¾avÊÓƵ

Introduction

The CAI-SMART Center brings together researchers across disciplines and state lines to harness AI for the discovery, analysis and design of small molecules that address urgent microbial and environmental challenges.

By integrating computational modeling, experimental science and collaborative innovation, the Center accelerates the translation of AI-guided discoveries into practical solutions that enhance health, safety, sustainability and economic resilience.

In parallel, the Center expands research infrastructure, fosters interdisciplinary STEM training and broadens participation in AI-enabled science to strengthen the nation’s scientific workforce and global competitiveness.

Projects

NSF FEC: Establishing Infrastructure for AI-Driven Discovery of Small Molecules to Combat Antibiotic Resistance, Biofilms and Aflatoxin Contamination

This project will develop methods to discover and design small molecules that control harmful microbes, prevent microbial-induced infrastructure deterioration, and detoxify fungal toxins in crops. It will draw on biology, mathematics, statistics and computer science by leveraging AI and machine learning (ML) tools to accelerate the identification of bioactive compounds. These efforts will lay the groundwork for future advances in human and animal health, the prevention of microbial corrosion in infrastructure, and enhanced food safety.

Spanning the EPSCoR jurisdictions of South Dakota and Nevada, the collaborative effort will strengthen regional economies and national well-being. ÈÕ±¾avÊÓƵ, as the lead institution, will partner with South Dakota Mines and the University of Nevada, Las Vegas to broaden STEM access and involve students across a broad spectrum of experiences.

This use-inspired project will develop a generative AI/ML platform for the rapid screening and optimization of small molecules targeting key microbial proteins. It will pursue three thrusts

1. Activators inducing bacterial cell death
2. Inhibitors of conserved biofilm maintenance proteins to mitigate biofouling
3. Neutralizers of fungal toxins

The methodology integrates computational molecular modeling, high-throughput virtual screening and experimental validation in bacterial and fungal assays. Infrastructure enhancements include an AI/ML-driven screening platform across all three universities to accelerate the discovery of new antimicrobial agents, the development and distribution of affordable teaching modules and lab kits for K-12 and undergraduate instruction, and the expansion of biofilm and aflatoxin assay capabilities at participating universities. The project's workforce development comprises interdisciplinary training for students, mentorship of early career faculty and professional workshops for rural K-12 teachers, thereby strengthening regional research capacity and sustainability. This framework establishes foundational capacity for next-generation antimicrobial discovery and biosafety solutions.

This project is supported by the EPSCoR Research Infrastructure Improvement Program: Focused EPSCoR Collaborations Program (FEC), which supports interjurisdictional teams of EPSCoR investigators to perform research in topics that align with National Science Foundation priorities with the goals of driving discovery and building sustainable STEM capacity.