From owner-chemistry@ccl.net Thu Jan 25 02:01:01 2024 From: "MINKYU PARK minkyu.park-*-simulation.re.kr" To: CCL Subject: CCL: Webinar Computational and AI in the discovery of new molecule Message-Id: <-55087-240125015948-7490-SCGD2TGrDVTtUWtLMgZpKg-.-server.ccl.net> X-Original-From: "MINKYU PARK" Date: Thu, 25 Jan 2024 01:59:44 -0500 Sent to CCL by: "MINKYU PARK" [minkyu.park/./simulation.re.kr] Dear colleagues, this is Minkyu Park from Virtual Lab. I delight to announce that have interesting webinar with Prof. Connor W. Coley from MIT on Materials Square. Please feel free to join & discuss more details! Title : The many roles of computational assistance and AI in the discovery of new molecules Date/Time : Feb 6th, 2024 (22:00 ~ 23:00, KST) Feb 6th, 2024 (14:00 ~ 15:00, CET) Feb 6th, 2024 (08:00 ~ 09:00, EST) Registration : https://www.materialssquare.com/webinar Abstract : The identification and synthesis of molecules that exhibit a desired function is an essential part of addressing contemporary problems in science and technology. Small molecules are the predominant solution to challenges in the development of medicines, chemical probes, specialty polymers, and organocatalysts, among others. The typical discovery paradigm is an iterative process of designing candidate compounds, synthesizing those compounds, and testing their performance experimentally, where each repeat of this cycle can require weeks or months. There are a variety of techniques used for prioritizing experiments based on the predicted property profiles of molecules. We will talk about some of the complexities of molecular representation learning and the limitations of graph-based models. We will also discuss a primary consideration of molecular design workflows: the chemical space that comprises the search space for a molecular screening/optimization campaign. That is, the manner in which the search is constrained to a finite library of molecules or, following an increasingly popular trend, the manner in which the search navigates a virtually infinite space of molecules. Important considerations include whether the search space is constrained or unconstrained in terms of synthesizability (or commercial availability), which impacts the ease of experimental validation, as well as sample efficiency.