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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Dear all,</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Computational Research in Boston and Beyond Seminar</span></b><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">DATE: Friday, January 3, 2025</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">TIME: 12:00 PM - 1:00 PM</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">ZOOM: <a href="https://mit.zoom.us/j/96155042770" title="https://mit.zoom.us/j/96155042770"><span style="color:#954F72">https://mit.zoom.us/j/96155042770</span></a></span></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">SPEAKER: <span style="background:white">Jackson Burns</span><span class="apple-converted-space"> </span>(MIT)</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">TITLE: Solid Solubility Prediction at the Limit of Experimental Accuracy</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">ABSTRACT: </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Small molecule solubility is a critically important property which affects the efficiency, environmental impact, and phase behavior of synthetic processes. Experimental determination
of solubility is a time- and resource-intensive process and existing methods for in silico estimation of solubility are limited by their generality, speed, and accuracy. This work presents two models derived from the fastprop and chemprop architectures and
trained on BigSolDB which are capable of predicting solubility at arbitrary temperatures for any small molecule in organic solvent. Both extrapolate to unseen solutes 2-3 times more accurately than the current state-of-the-art model and we demonstrate that
they are approaching the aleatoric limit (0.5-1 logS), suggesting that further improvements in prediction accuracy require more accurate datasets. These models, collectively referred to as fastsolv, are open source, freely accessible via a Python package and
web interface, highly reproducible, and up to 50 times faster than the next best alternative.</span></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">For information about the Computational Research in Boston and Beyond Seminar, visit... <a href="https://math.mit.edu/crib/" title="https://math.mit.edu/crib/"><span style="color:#954F72">https://math.mit.edu/crib/</span></a></span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Best regards,</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black"> </span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Yufei An</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Faculty Support</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">MIT Mathematics</span><o:p></o:p></p>
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<span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">Phone: (617) 258-6816</span><o:p></o:p></p>
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