Our team working on ML for chemistry/drug discovery was unfortunately affected by the recent layoffs at Google.

I’m still very much interested in how new technologies can accelerate research in the life and natural sciences.

#ml #ai #compchem #drugdiscovery #googlelayoffs If you know of open roles for which expertise in ML, simulation, or modelling as applied to drug/protein/materials design is sought, please feel free to reach out -- any pointer will be much appreciated!

1/5 In this work, we introduce a quantitative measure of roughness for molecular property landscapes. @cwcoley @MITChemE @MITIBMLab

arxiv.org/abs/2207.09250 2/5 In molecular design, structure-property relationships are often qualitatively or quantitatively analyzed to guide the navigation of chemical space, with rougher landscapes generally expected to pose tougher optimization challenges.

1/7 In this preprint, @cwcoley and myself try to expand the domain of applicability of graph-based representations and models from well-defined molecules to materials that are ensembles of similar molecules, like polymers.
arxiv.org/abs/2205.08619 2/7 We focus in particular on copolymers. The core idea is simple: describe a molecular ensemble by its average graph structure using weighted edges. For polymers, this captures the average repeating unit. We then used an MPNN with messages weighted accordingly.