Computational Chemistry podcasts

Ethan Meitz and Jerry Wang discuss molecular simulation, heat transfer and the conversations that have shaped Meitz’s doctoral research. The episode connects computational methods with collaboration and mentoring, offering a practical view of research supported by the DOE Computational Science Graduate Fellowship.

Hosted by Sarah Webb

Qichao Hu, founder of Molecular Universe and CEO of SES AI, discusses the difference between building AI research tools and delivering new materials. Using battery development as an example, he traces hypothesis generation, candidate formulation, property prediction, experimental ranking, and autonomous synthesis and testing. The conversation examines the difficult connection between molecular properties and device performance, especially the solid-electrolyte interface, and why reliable experimental data and simulation calibration remain central obstacles. Hosted by Ravid Shwartz Ziv and Allen Roush; watch the complete episode on the publisher's YouTube channel.

Hosted by Ravid Shwartz Ziv, Allen Roush

Mariana Kneppers, Patrick Walter and Frankie Macpherson discuss a new molecular-simulation result combining quantum computing with conventional computational methods. They also investigate how an everyday laboratory item can contaminate microplastics measurements, illustrating the importance of tracing unexpected results back to experimental materials.

Hosted by Mariana Kneppers

Surya Ganguli and Bowen Liu join Vijay Pande to examine how machine learning can support biological discovery and drug development. They compare physics-based modelling, learned molecular representations and self-supervised foundation models; discuss protein structures, target identification and generative molecule design; and explain why experimental validation and generalisation beyond training data remain difficult. The conversation also considers interpretable cellular representations and the potential role of AI in clinical-trial recruitment and prediction. The publisher provides an accompanying transcript.

Hosted by Vijay Pande