High-Performance Materials Discovery: A Decade of Cloud-Enabled Breakthroughs

Computational approaches combining physics-based molecular modeling with machine learning have revolutionized materials discovery at scale. But challenges still exist when it comes to large-scale and mega-scale simulations in terms of knowledge, infrastructure, speed, and resources.

This talk will showcase how Schrödinger's integrated materials science platform enables massive parallel screening and de novo design campaigns across diverse applications. Through real-world case studies, we will demonstrate automated solutions that have successfully impacted R&D efforts across industries, including designing novel polymers, identifying promising hole-transport materials for organic electronics, and accelerating the discovery of organometallic precursors for thin film processing. We will describe how cloud computing infrastructure in tandem with Schrödinger’s 10+ years of experience executing and supporting large-scale projects facilitates unprecedented throughput in materials screening. Attendees will gain actionable strategies for implementing large-scale computational screening in their own materials research programs, along with best practices for integrating simulation with experiment.