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Monday, November 12, 2018

AI for Chemical Reaction Predictions

CSIG (Cognitive Systems Institute Group) Talk — Nov 15, 2018 - 10:30 AM ET
Talk Title: Artificial Intelligence for Chemical Reaction Predictions - IBM RXN for Chemistry 

Speaker: Dr. Teodoro Laino, IBM Research - Zurich   10:30-11am US Eastern 

Abstract: Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given  reactants and reagents, predict the products. We treat reaction prediction as a machine translation problem between SMILES strings of reactants-reagents and the products. We show  that a multi-head attention MolecularTransformer model outperforms all algorithms in the literature, achieving a top-I accuracy above 90% on a Common benchmark dataset. Our  algorithm requires no handcrafted rules, and accurately predicts subtle chemical transformations. Crucially, our model can accurately estimate its own uncertainty, with an uncertainty  score that is 89% accurate in terms of classifying whether a prediction is correct. I will present the underlying model as well as the free online platform for reaction predictions, named  IBM RXN for chemistry, http://rxn.res.ibm.com 

Bio: Teodoro Laino received his degree in theoretical chemistry in 2001 (Universityof Pisa and Scuola Normale Superiore di Pisa) and the doctorate in 2006 in computational  chemistry at the Scuola Normale Superiore di Pisa, Italy. His doctoral thesis, entitled "Multi-Grid QM/ MM Approaches in ab initio Molecular Dynamics" was supervised by Prof. Dr.  Michele Parrinello. From 2006 to 2008, he worked as a post-doctoral researcher in the research group of Prof. Dr. Jürg Hutter at the University of Zurich, where he developed  algorithms for ab initio and classical molecular dynamics simulations. Since 2008, he has been working in the department of Cognitive Computing and Industry Solutions at the IBM  Research - Zurich Laboratory (ZRL). The focus of his research is on complex molecular dynamics simulations for industrial-related problems (energy storage, life sciences and nano-  electronics) and on the application of machine learning/artificial intelligence technologies to chemistry and materials science problems. 

Zoom meeting Link: https://zoom.us/j/7371462221; Zoom Cailin: (415) 762-9988 or (646) 568-7788 Meeting id 7371462221 
Zoom International Numbers: https://zoom.us/zoomconference 
Check http://cognitive-science.info/community/weekly-update/for recordings & slides, and for any date & time changes 
Join Linkedin Group: https://www.linkedin.com/groups/6729452/ (Cognitive Systems Institute) to receive notifications 
Thu, Nov 15, 10:30am US Eastern https://zoom.us/j/7371462221 

More Details Here : http://cognitive-science.infb/commun;ty/weekly-update   (slides and recording will be posted here)    @sumalaikä 

 @teodorolaino of @IBMResearch on #ArtificialIntelligence for Chemical Reaction Predictions - IBM RXN for Chemistry in weekly talk series: cognitive-science.info/community/week…  #CSIGnews #opentechai #issip #MachineLearning  @KarolynSchalk @mattganis

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