[QE-users] [Webinar] The many roles of computational assistance and AI in the discovery of new molecules

[Minkyu Park]

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.


-- 
*Virtual Lab Inc.*
*Minkyu Park*
Vice President
T. +82 2 3293 0204  |  C. +82 10 9164 7073
E. minkyu.park at virtuallab.co.kr <designy at virtuallab.co.kr>  |  *H*.
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