Dr. Jarowski - ConstruQt: Accessing Molecular Properties at Scale | ChemTalks 4 | ChemU

Welcome to ChemTalks - online conference where scientists present advancements of their researches and give talks on the cutting-edge scientific themes. Today our speaker is Dr. Peter Jarowski from ChemAlive (company developing ConstruQt and aims to accelerate and enliven their client's research chemistry with accurate and actionable computational quantum chemical data).

Title: "ConstruQt: Accessing Molecular Properties at Scale".

Abstract: There has always been a great need for, and unfortunate lack of, curated and accessible chemical data from which to divine chemical structure / property trends. This dearth has long hounded physical organic chemists who have sought to transform chemistry from an artform (cooking) into a proper analytical science. With the advent of machine learning, there is a renewed interest in chemical data in order to feed the machines, but this data remains scarce. One identified solution is to apply accurate predictive techniques to supplant, fill-in or enhance experimentally derived data sets. At ChemAlive, we have built a scalable SaaS software, ConstruQt, for performing quantum chemistry calculations at a massive scale using cloud infrastructure and running in a near total automation context. In this talk we will discuss the background motivation of the ConstruQt software, its relevance to machine learning and traditional data-driven research, and how anyone with a list of SMILES and an internet connection can access state-of-the-art molecular properties at a scale commensurate with discovery.

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