SEPAWA 2024
Date & Time - October 16th-18th, 2024
Location - Berlin, Germany
Schrödinger is excited to be participating in the SEPAWA 2024 conference taking place on October 16th – 18th in Berlin, Germany. Join us for a presentation by Jeff Sanders, Senior Principal Scientist at Schrödinger, titled “Beyond AI: The importance of Physics-based Modeling and Machine Learning to Develop New Cosmetic Products.”
OCT 18 | 10:45 – 11:15 
Room 15 Beyond AI: The importance of Physics-based Modeling and Machine Learning to Develop New Cosmetic Products
Speaker:
Jeff Sanders, Senior Principal Scientist
Abstract:
Despite the increasing popularity of machine learning and AI tools in consumer goods industries, methods are often applied ad hoc, lacking systematic data sampling or a comprehensive understanding of resulting ML models. This can lead to a knowledge gap between ML/AI proponents and researchers, especially when datasets are small or not easily transferable. Newer methodologies, like active learning, aim to bridge this gap by integrating physics-based simulation and experimental data to not only construct models but also identify blind spots in relevant property space coverage. In cosmetic formulation research projects where chemistry and composition are crucial, active learning can be utilized to develop models and guide experimentation in an iterative feedback loop, offering unique insights into model performance. By prioritizing chemistry first, many physicochemical descriptors can be generated using physics-based simulations, thereby enriching experimental datasets and averting the “blackboxing” of valuable models.