aspuru-list January 2013

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29 participants
51 discussions

[Aspuru-Guzik group list] [Aspuru-meetings-list] changes to group meeting schedule

by Ryan Babbush

Hi Everyone, A few very important changes are happening with the group meeting schedule. 1. As most of you are aware, we are transition to a new "queue-based" system of determining who gives group meetings. Due to the cancellation of a seminar on February 7th, this queue has been bumped up a week so please pay attention to it. I have put the next 8 group meeting speakers on the calendar but a more comprehensive list can be found in this google doc: https://docs.google.com/spreadsheet/ccc?key=0Akel9wmxwzE0dG9XWG5XU0wwRUNxS0… Anyone with this link can edit the doc (I will also keep a hard copy backed up). If you cannot give group meeting on your assigned date, it is up to you to find somebody to switch with, notify me and update this document and the calendar accordingly. 2. Many people have class conflicts with our current 2:30 group meeting time this term. Accordingly, we may move group meeting to a slightly different time but still on Friday and still in the division room. Please indicate what times you will be available throughout the term on Friday by filling out this Doodle poll: http://www.doodle.com/2dnnbvp5s93k4xz7 Note that the poll shows only one day but this day is supposed to be representative of all your Fridays for the rest of the spring. 3. Group meeting will likely be at an anomalous time (1:30pm) on 2/8 unless the poll shows that this time is highly unfavorable. However, this Friday (2/1), group meeting will be at the old time of 2:30pm. The poll I am sending out is mostly to determine what the new time will be starting on 2/15. Best Regards, Ryan -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | Cambridge, MA 02138 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 3 months

[Aspuru-Guzik group list] AAG GPU-Workstation Update

by Marlon Cummings

Dear Group: The Aspuru-Guzik Group have hit the ground running with one GPU-workstation and is currently working to have a second functional within the next week or so. Our third machine is being built and will be operational in a few weeks as well -- maybe sooner. Best, Marlon. ------------------ Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

11 years, 3 months

[Aspuru-Guzik group list] TALK REMINDER (TOMORROW, 11AM): Continuous Symmetry and Chirality Seminar, David Avnir

by Adrian Jinich

Hi Group, This is to remind you that.. Prof. David Avnir from the Hebrew University in Jerusalem will visiting the Aspuru-Guzik group and will give an informal seminar this coming *Monday 28th at 11am in the Division Room.* The topic is: *Symmetry and Chirality (continuous) measures and what can be done with them all across chemistry. * Abstract: We have been developing the notion that structural chemistry is too rich to be described with the coarse binary language of either being or not being symmetric or chiral. We have proposed that it agrees with chemical, biochemical and physical intuition to ask questions such as: “What is the symmetry content of a molecule (the structure of which cannot be described in exact symmetry terms?)“; or, “given a set of chiral molecules, by how much do they differ from each other in their chirality content?”; and so on. Addressing the need to answer this type of structural questions, which are common to many domains of chemistry, we showed that the problem of how to quantify symmetry and achirality is solvable. Towards this goal we have developed the Continuous Symmetry Measure (CSM), the resulting Continuous Chirality Measure (CCM) and, together with Prof. S. Alvarez and his colleagues from Barcelona, also the Continuous Shape measure. In essence, the measures quantify the distance of a given structure from the desired ideal symmetry, or from achirality, or from a reference shape. Webpage: http://chem.ch.huji.ac.il/avnir/topics.html#sym Hope to see you there! Adrian

11 years, 3 months

[Aspuru-Guzik group list] AAG Administrative Office (01/29/13 & 01/30/13)

by Marlon Cummings

Dear Friends: I trust you all had a wonderful and productive week despite the cold and frigid temperatures we've been experiencing. I'm writing to inform you that ours and Alan's office will be locked down on *Tuesday, January 29th (ALL DAY*) *and most of Wednesday, January 30th*. Unless it's an absolute emergency, please hold all correspondence and requests until Thursday. Thank you for understanding. All the best and enjoy the weekend. Marlon & Cynthia. ------------------------------ Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

11 years, 3 months

[Aspuru-Guzik group list] Special Seminar - Symmetry and Chirality Measures. Monday 28th, 11am. Prof. Avnir

by Adrian Jinich

Hi Group, Prof. David Avnir from the Hebrew University in Jerusalem will visit our group and give an informal seminar this coming *Monday 28th at 11am in the Division Room.* The topic is: *Symmetry and Chirality (continuous) measures and what can be done with them all across chemistry. * Prof. Avnir has developed really elegant Continuous Symmetry Measures (CSM) and Continuous Chirality Measures (CCM). http://chem.ch.huji.ac.il/avnir/topics.html#sym Should be good. I'll send an abstract of the talk soon. Hope to see you there! Adrian

11 years, 3 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group meeting tomorrow: Joel Yuen

by Ryan Babbush

Hello Everyone, Dr. Joel Yuen will present his current research at our weekly group meeting tomorrow. The talk will be at 2:30 in the Division Room. Joel's abstract is included below. ======== Topological Excitonics In the first part of my talk, I'll introduce the theory of topologically protected edge modes in a variety of two dimensional condesed matter systems such as the quantum Hall effect and topological insulators. Next, I will outline a proposal to create chiral topologically protected excitonic ege modes in arrays of porphyrins. -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | Cambridge, MA 02138 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 3 months

[Aspuru-Guzik group list] [IACS-events] Reminder and program details: Computing @ Exascale symposium tomorrow, Jan. 25

by Rosalind Reid

Please join us tomorrow for the Second Annual Symposium on the Future of Computation in Science and Engineering. The symposium schedule is below and online. SYMPOSIUM TITLE: "Computing @ Exascale" LOCATION: Maxwell Dworkin G-115 (33 Oxford St.) TIME: 9:30 am-5 pm, Jan. 25 PROGRAM DETAILS: http://computefest.seas.harvard.edu/exascale-symposium-program We plan a day of lively conversation about the sweeping advances in knowledge and technology that might be enabled by extremely fast supercomputers, which could operate very differently from today's fastest machines. Industry and academic leaders will debate the hardware, software and education strategies necessary to enable the next big leap in computation. The symposium is free and open to the public. No registration is required. Please share this notice with anyone who might be interested. Continental breakfast will be available at 9 am. PROGRAM 9:30 AM Welcome and Introduction; presentation of prizes for the Student Computational Challenge Cherry A. Murray Dean, Harvard School of Engineering and Applied Sciences Stephen S. Pawlowski Intel Senior Fellow; GM, IAG & DCSG Pathfinding; CTO, Datacenter & Connected Systems Group Efthimios Kaxiras John Hasbrouck Van Vleck Professor of Pure and Applied Physics Director, Institute for Applied Computational Science 10:00 AM Keynote Address: Molecular Simulation and the Future of Biology David E. Shaw Chief Scientist, D. E. Shaw Research; Senior Research Fellow, Center for Computational Biology and Bioinformatics, Columbia University 10:30 AM Session: Computational science and engineering at the exascale frontier "The Promise of Urban Informatics" Steven E. Koonin Director, Center for Urban Science and Progress, New York University "If Exascale is the Answer, What Is the Question?" Sadasivan Shankar Program Leader for Materials Design, Intel "Large-Scale Visual Data Analysis" Chris Johnson Director, Scientific Computing and Imaging Institute, University of Utah 12:00 PM Lunch break 2:00 PM Session: The path to exascale computing "Science in the Cloud" Joseph L. Hellerstein Manager, Computational Discovery for Science, Google Inc. "Computational Science, Innovation, and International Competitiveness" David Turek IBM Vice President, Exascale Systems 3:00 PM Break 3:30 PM "Transforming Scientific Discovery with Commodity Technologies" Stephen Keckler Senior Director of Architecture Research, NVIDIA, and Adjunct Professor of Computer Science, University of Texas at Austin "Race to Exascale: Opportunities and Challenges" Stephen S. Pawlowski Intel Senior Fellow; CTO, Intel Architecture Group; and General Manager for Cross-IAG Architecture and Pathfinding, Intel Corporation 4:30 PM Discussion 5:00 PM Closing Remarks Efthimios Kaxiras IACS is grateful to Intel Corp. for corporate sponsorship of this year's event, which concludes ComputeFest (http://computefest.seas.harvard.edu), nine days of workshops, symposia and student events for skill- and knowledge-building in computational science during Harvard's winter break. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

11 years, 3 months

[Aspuru-Guzik group list] Spare computer?

by Cynthia M. Chew

Hi Group, Marlon's computer is down and we need a spare workstation ASAP. If you have one of the group's spare laptops and you are not using it, please bring it to our office today. Thanks, Cynthia

11 years, 3 months

[Aspuru-Guzik group list] Istanbul machine down?

by Aidan Daly

Hey guys, Does anyone know of a reason the Istanbul machine might be down? I had a license of Dragon installed there and I usually used it to calculate cheminformatics descriptors but I can't seem to ssh into it at the moment. Thanks, - Aidan

11 years, 3 months

[Aspuru-Guzik group list] [IACS-events] Reminder and details: Computational Science Ventures tomorrow, Jan. 24

by Rosalind Reid

A reminder of tomorrow's ComputeFest event, Computational Science Ventures. Three entrepreneurs will discuss opportunities at the intersection of computation, science and innovation. Continental breakfast will be served at 8:30. A Q&A will follow each talk. WHAT: Computational Science Ventures WHEN: Thursday, Jan. 24, 9 am - noon WHERE: Maxwell Dworkin G115, 33 Oxford Street PROGRAM AND SPEAKER BIOGRAPHIES: http://computefest.seas.harvard.edu/computational-science-ventures Registration is *not* required for CSV this year. ********** PROGRAM 9:00 am Introduction Alexander Wissner-Gross Institute Fellow, IACS 9:15 am "IBM Watson" Dan Cerutti General Manager of Watson Commercialization, IBM IBM Watson represents a new class of computing technology referred to as "cognitive systems." Dan Cerutti will talk about the origin of the Watson Jeopardy! project, IBM Watson commercialization efforts and where the Watson technologies might take computing. Dan will also discuss bringing breakthrough products to market in both large and small companies. 10:00 am "Visualization—The Art of Science" Alexander Onik President, ScienceGL Scientific data visualization is one of the most interesting and challenging fields at the intersection of science and technology. Rapid advances in digital instrumentation and computation technologies produce massive amounts of scientific data for analysis. Advances in the science and technology of computing have engendered unprecedented improvements in scientific, biomedical, and engineering research; defense and national security; and industrial innovation. Continuing and accelerating these advancements require people to comprehend vast amounts of data and information produced from a multitude of sources. 10:45 am "Live Poultry Fresh Killed, Scientific Startups, and the Physics of Computation" Ben Vigoda General Manager and Technical Director, Analog Devices Research Labs Statistical machine learning is currently enjoying a renaissance in "big data" analysis and prediction. At the current rate of progress, over the next 15-20 years artificial computing systems may grow to meet or exceed the capabilities of human intelligence on many sophisticated sensory, cognitive, and even design, decision making and social tasks. Sometimes referred to as the singularity, the full manifestation of machine intelligence is a tantalizing possibility, but it will likely require the development and commercialization of significant new disruptive technologies. Moore's Law for CMOS is nearing its end, and conventional software and hardware architectures face serious scaling limits. To get to the next level it may be necessary to rethink computation all the way from device physics and manufacturing all the way to what it means to compile and program. 11:45 am Conclusion Alexander Wissner-Gross (Attendees are welcome to meet the speakers in the lobby after the program.) ----------------- Rosalind Reid Executive Director, Institute for Applied Computational Science Harvard School of Engineering and Applied Sciences Pierce Hall, 29 Oxford Street Cambridge, MA 02138 http://iacs.seas.harvard.edu/people rreid(a)seas.harvard.edu | 617-384-9091 _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

11 years, 3 months

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aspuru-list January 2013