About me

John E. Herr

📍 Ft. Madison, IA
📧 johnherr@gmail.com
🔗 GitHub

Biography

I am a computational chemist and machine learning researcher with a passion for applying artificial intelligence to solve complex chemical problems. My work has focused on developing advanced neural network models for molecular property prediction, reaction yield estimation, and force field generation. Through my academic and research experiences, I have built expertise in deep learning, graph neural networks, and high-performance computing for scientific applications.

My research journey has taken me from fundamental chemistry and mathematics to cutting-edge machine learning techniques. During my Ph.D. at the University of Notre Dame, I explored how neural networks can improve our understanding of molecular behavior, developing novel computational approaches for chemical simulations. My postdoctoral work at Memorial Sloan Kettering Cancer Center expanded on this foundation, applying AI-driven methodologies to real-world drug discovery challenges.

Beyond research, I love spending time with my kids, lifting weights in the gym, and playing disc golf.

Professional Interests

• Machine learning for molecular modeling
• Neural network force fields
• Software development