Our latest paper (publication #27) titled “Roaming-Like Mechanism for the Dehydration of Diol Radicals” is now online at The Journal of Physical Chemistry A, and you can find it here. Congrats to Rubik, Yudhajit, Johannes, and Eli!
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Johannes is currently in New York City (NY) at the CUNY Graduate Center for the Workshop on Machine Learning in the Molecular Sciences. He will present an invited talk titled “Machine Learning for Molecular Property Predictions and Rational Design in Chemistry” later today. Looks like a great day to be in Manhattan for an exciting scientific program.
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Johannes is currently in Boston (MA) for the 256th ACS National Meeting. He will present an invited talk titled “Revolutionizing Molecular Modeling with Machine Learning” (COMP 502) in the COMP Division Symposium on Revolutionizing Chemical Sciences with Artificial Intelligence on Wednesday.
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Aditya Sonpal gave his MSc thesis defense titled “Predicting Melting Points of Deep Eutectic Solvents” today, has thus completed all his degree requirements, and is now the 7th MSc coming out of the group. Congrats, Aditya! Aditya will stay on with the group for a PhD, so he will be around for a few more years.
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Po-Han Chen gave his final project presentation titled “Using Concepts from Active Learning and Applicability Domain to Enhance Predictive Modeling” today, has thus completed all his degree requirements, and is now the 6th MSc coming out of the group. Congrats, Po-Han! Good job! Po-Han will stay on with the group while he is planning and fleshing out his next career move, so it’s not quite time to say goodbye, yet.
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Gaurav Vishwakarma gave his MSc thesis defense titled “Machine Learning Model Selection for Predicting Properties of Organic Polymers” today, has thus completed all his degree requirements, and is now the 5th MSc coming out of the group. Congrats, Gaurav! Gaurav will stay on with the group for a PhD, so he will be around for a few more years.
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Today was a day of pride, joy, and a good dose of sadness: After being a key member and cornerstone of the group since May 2014, Atif had his last day in Buffalo today! Atif defended his PhD thesis this past May and (more or less) wrapped up some of his projects over the past few months. Tomorrow, he is heading out to Portland (OR) for the next chapter of his academic career, i.e., to start work as a Postdoc for Schroedinger, Inc.. During his graduate studies, Atif has been spearheading the group’s work on the modeling and design of
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Atif won one of the Springer Poster Awards at the 2018 Conference on Foundations of Molecular Modeling and Simulation – Innovations for Complex Systems (FOMMS 2018) in Delavan (WI) today. Congrats, Atif, good job!
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Atif, Arpit, Andrew, and Johannes are in Delavan (WI) this week for the 2018 Conference on Foundations of Molecular Modeling and Simulation – Innovations for Complex Systems (FOMMS 2018). Atif will present a poster on Wednesday titled “Large-Scale Exploration of Chemical Moieties for the Design of Next-Generation High-Refractive-Index Polymers“, Andrew will have presentations on his work with the Kofke Group, and Johannes will chair the Session on Quantum Chemistry for Challenging Systems.
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Mojtaba was awarded a 2018 Phase-I MolSSI Software Fellowship yesterday. These prestigious awards by the Molecular Sciences Software Institute (MolSSI) recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. In addition to a generous stipend, fellows receive specialized training in state-of-the-art software design principles and tools, and they engage in outreach and educational efforts organized by the MolSSI.
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