<div dir="ltr"><div class="gmail_default" style="font-size:small"><div class="gmail-col-lg-9 gmail-col-md-8 gmail-col-12" style="color:rgb(0,0,0)"><div class="gmail-current-title"><div class="gmail-mt-3"><div>Dear colleagues, this is Minkyu Park from Virtual Lab. </div><div>I delight to announce that have interesting webinar with<span class="gmail-Apple-converted-space"> </span><strong>Prof. Connor W. Coley from MIT</strong><span class="gmail-Apple-converted-space"> </span>on Materials Square. </div><div>Please feel free to join & discuss more details!</div></div></div></div><div style="color:rgb(0,0,0)"> </div><div style="color:rgb(0,0,0)"><b>Title : </b></div><div style="color:rgb(0,0,0)">The many roles of computational assistance and AI in the discovery of new molecules<br></div><div style="color:rgb(0,0,0)"><br></div><div style="color:rgb(0,0,0)"><strong>Date/Time :<span class="gmail-Apple-converted-space"> </span></strong></div><div style="color:rgb(0,0,0)">Feb 6th, 2024 (22:00 ~ 23:00, KST)</div><div style="color:rgb(0,0,0)">Feb 6th, 2024 (14:00 ~ 15:00, CET)<br>Feb 6th, 2024 (08:00 ~ 09:00, EST)</div><div style="color:rgb(0,0,0)"> </div><div style="color:rgb(0,0,0)"><strong>Registration :</strong> </div><div style="color:rgb(0,0,0)"><a href="https://www.materialssquare.com/webinar">https://www.materialssquare.com/webinar</a></div><div style="color:rgb(0,0,0)"> </div><div class="gmail-col-lg-9 gmail-col-md-8 gmail-col-12" style="color:rgb(0,0,0)"><div class="gmail-current-title"><div class="gmail-mt-3"><div><strong>Abstract : </strong></div><div>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.<br>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.</div><div> </div></div><div>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.</div><div class="gmail-mt-3"><div> </div></div></div></div></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><i>Virtual Lab Inc.</i></span><br></div><div><font color="#222222" face="Arial"><span style="font-size:16px;white-space:pre-wrap"><b>Minkyu Park</b></span></font></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="font-family:arial,sans-serif"><font color="#666666">Vice President</font></span></div><div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="font-family:arial,sans-serif;font-size:9pt;font-weight:bold"><font color="#0b5394">T</font></span><span style="font-family:arial,sans-serif;font-size:9pt"><font color="#0b5394">.</font> +82 2 3293 0204  |  </span><span style="font-family:arial,sans-serif;font-size:9pt;font-weight:bold"><font color="#0b5394">C</font></span><span style="font-family:arial,sans-serif;font-size:9pt"><font color="#0b5394">.</font> +82 10 9164 7073</span><br style="font-family:arial,sans-serif"><span style="font-family:arial,sans-serif;font-size:9pt;font-weight:bold"><font color="#0b5394">E</font></span><span style="font-family:arial,sans-serif;font-size:9pt"><font color="#0b5394">.</font> </span><a href="mailto:designy@virtuallab.co.kr" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:9pt" target="_blank">minkyu.park@virtuallab.co.kr</a><span style="font-family:arial,sans-serif;font-size:9pt">  </span><span style="font-family:arial,sans-serif">|  </span><b style="font-family:arial,sans-serif"><font color="#0b5394">H</font></b><span style="font-family:arial,sans-serif;font-size:9pt"><font color="#0b5394">.</font> </span><font color="#3d85c6" style="font-family:arial,sans-serif"><a href="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