|CCL 19.04.30 Quantum chemistry and machine learning for automated chemical design, MIT|
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To: jobs at ccl.net
Date: Tue Apr 30 11:09:26 2019
Subject: 19.04.30 Quantum chemistry and machine learning for automated chemical design, MIT
The Learning Matter group at MIT DMSE is looking for post-doctoral applicants with interests at the interface of quantum chemical simulation and machine learning. A DARPA-funded collaboration across Chemical Engineering, Electrical Engineering and Computer Science, and Materials Science and Engineering seeks to build hardware and software to fully automate molecular optimization by combining machine learning with experimentation and simulation. The position is initially for 12 months with possible extensions for up to 48 months. The successful candidate will collaborate with a team of ~10 researchers to automate molecular design by carrying out virtual screening of molecular properties such as optical spectra, solubility, reactivity and toxicity. They will also contribute to developing an integrated discovery software framework and to combine simulations with machine learning. Candidates should have a PhD in computational chemistry or a related field with hands-on experience in atomistic simulations with electronic structure, and programming in Python. In addition, experience in some combination of the following is expected: * Simulations of optical absorption and emission spectra of organic molecules, particularly in addressing solvent effects and vibronic coupling. * Molecular dynamics simulations of aqueous solution or molecular liquids. * Machine learning of structure-property relationships in molecular systems, particularly using deep neural networks or Bayesian optimization. * High-throughput simulations, databases, cheminformatics and workflow management. * Experience with key packages/codes/languages such as rdkit, scikit-learn ASE, keras, django, PostgreSQL, Orca/Terachem/Q-Chem, pytorch. Candidates from historically under-represented minorities and other underrepresented groups are encouraged to apply. MIT is an Equal Opportunity/Affirmative Action Employer committed to diversity and inclusion. https://dmse.mit.edu/people/rafael-gomez-bombarelli http://gomezbombarelli.mit.edu/
Interested applicants should contact Rafael Gomez-Bombarelli (rafagb --AT-- mit.edu) and supply a copy of their CV, names and contact details for three references, and a brief cover letter / applicant statement.NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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