University at Buffalo

News and Highlights

This page lists news and highlights from our group, and it serves as the official record of the group’s business. We also maintain a Facebook page with the (much less official) daily chatter from the lab.


Atif at the 254th ACS National Meeting in Washington, DC

Atif is currently in Washington, DC, for the 254th ACS National Meeting. He will give a poster titled “Machine Learning Approach for the Fast and Accurate Prediction of Optical Properties of Organic Molecules” this morning in the CINF Division Scholarship for Scientific Excellence Poster Session and one titled “Discovering Polyimides with Exceptional Optical Properties using First-Principles Modeling, Virtual High-Throughput Screening, and Machine Learning” in the COMP Division Poster Session on Monday as well as in the Sci-Mix Poster Session on Tuesday. He had also submitted a talk for the COMP Division but that session got scrapped.

Atif will also meet up with our friends at Kitware to map out some of the technical details for our new collaboration.

Sykhere’s last day in the group as he leaves for Singapore

Sykhere had his last day in the lab today. Originally, the plan was that he would stay with the group beyond his LSAMP Summer Research Internship, but he had the once-in-a-lifetime opportunity for a student exchange to Nanyang Technological University in Singapore, which he could not miss out on. We hope he will rejoin the group when he is back in a year. In the meantime we wish him all the best for his adventures abroad!

Sykhere presents results of his LSAMP Summer Research Internship

Sykhere’s LSAMP Summer Research Internship in the group is coming to an end and he has been presenting the results of the work he has conducted with Mojtaba on three occasions over the last few days, i.e., at the LSAMP Summer Research Program Symposium (poster) and the 23rd Annual McNair Scholars Research Conference in Niagara Falls (poster and talk). The title of his presentation is “Applicability Domain of Machine Learning Models for the Structurally Limited Chemical Data Sets Generated by Virtual High-Throughput Screening”.

The Louis Stokes Alliance for Minority Participation (LSAMP) program seeks to diversify the STEM workforce by significantly increasing the numbers of students that successfully complete high-quality degree programs in the science, technology, engineering and mathematics (STEM) disciplines. Particular emphasis is placed on the support of groups that historically have been underrepresented in the STEM field, i.e., African-Americans, Alaskan Natives, Native Americans, Hispanic Americans, and Native Pacific Islanders. The LSAMP Summer Research Internship Program is a 10-week intensive summer research experience for undergraduates sponsored by the NSF.

Atif wins 1st Prize of the Buffalo Student Sandbox Competition

Atif and his team have won the 1st Prize of the Buffalo Student Sandbox Competition. Congrats – well done!

The Student Sandbox is sponsored by Blackstone LaunchPad, UB’s Office for Business and Entrepreneur Partnerships, and the WNY Incubator Network. Student-run ventures can apply for the opportunity to work alongside seasoned mentors, experienced entrepreneurs, and a venture coach, and attend eight weeks of facilitated learning sessions based on the StartUp CEL curriculum. At the end of the summer, teams pitch their ideas for the chance to win up to $10,000 in additional resources.

Atif and Johannes at the 23rd Annual McNair Scholars Research Conference

Atif and Johannes represented the CBE department during the UB campus visit, lab tour, and grad student panel discussion that were part of the Grad School Opportunities Fair of the 23rd Annual McNair Scholars Research Conference today.

The Ronald E. McNair Post-Baccalaureate Achievement Program at UB is a federally funded TRIO program sponsored by the U.S. Department of Education. The McNair Program is designed to provide encouragement and services to low-income and first-generation college students, and increase participation from underrepresented groups in pursuing doctoral study.

Atif wins People’s Choice Award of the 2017 Bright Buffalo Niagara Entrepreneur Expo

Atif and his team have won the People’s Choice Award of the 2017 Bright Buffalo Niagara Entrepreneur Expo. Congrats – well done!

Bright Buffalo Niagara is an initiative that pairs startups and business ideas with funding sources that will allow them to prosper and create a long-term economic impact for Buffalo and beyond. Over 100 high-tech companies have pitched their ideas to potential investors at the Annual Entrepreneur Expo since 2009, and others have received free guidance from business mentors through our Mentor Match-Up Program.

Johannes at the 253rd ACS National Meeting in San Francisco

Johannes is currently out in San Francisco for the 253rd ACS National Meeting. He gave an invited talk titled “Rational materials design via machine learning” this morning in the CINF Division Symposium on Materials Informatics and Computational Modeling. He will also present a talk on “Data-driven in silico tools for the rational design of catalytic systems and the exploration of chemical space” during the CATL Division Symposium on Designed Catalysis: Materials Genome Approach to Heterogeneous Processes (while presiding over the session).

Sykhere Brown joins the group as undergraduate No 12, sponsored by LSAMP Summer Research Internship

Sykhere Brown, a veteran of Johannes’ CE 451 Computer-Aided Research class, joins the group as its 12th undergraduate research assistant. Sykhere will work with Mojtaba on machine learning problems, in particular on devising techniques to assess the range of applicability of data-derived models. His stay in the group during the summer is sponsored by an LSAMP Summer Research Internship.

The Louis Stokes Alliance for Minority Participation (LSAMP) program seeks to diversify the STEM workforce by significantly increasing the numbers of students that successfully complete high-quality degree programs in the science, technology, engineering and mathematics (STEM) disciplines. Particular emphasis is placed on the support of groups that historically have been underrepresented in the STEM field, i.e., African-Americans, Alaskan Natives, Native Americans, Hispanic Americans, and Native Pacific Islanders. The LSAMP Summer Research Internship Program is a 10-week intensive summer research experience for undergraduates sponsored by the NSF.

Atif, Mojtaba, Yudhajit, and Johannes at the 252nd ACS National Meeting in Philadelphia

Atif, Mojtaba, Yudhajit, and Johannes are heading out to Philadelphia today at the 252nd ACS National Meeting. The group has a busy program with the following events:

Sun (Aug 21), 9:30am – 9:45am, Maestro A/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session intro talk)

Sun (Aug 21), 11:00am – 11:30am, Benton/Sonesta: ACS COMP “ChemLG – A smart and massively parallel molecular library generator”, Atif (talk)

Sun (Aug 21), 1:30pm – 2:00pm, Warhol/Sonesta: ACS COMP “A Software ecosystem for the data-driven design of chemical systems and the exploration of chemical space”, Johannes (talk)

Sun (Aug 21), 6:30pm – 8:30pm, Howe/Loews: ACS CINF “ChemML: A machine learning and informatics program suite for the chemical and materials sciences”, Mojtaba (poster)

Mon (Aug 22), 8:00pm – 10:00pm, Halls D/E: ACS CINF Sci-Mix “ChemML: A machine learning and informatics program suite for the chemical and materials sciences”, Mojtaba (poster)

Tue (Aug 23), 6:00pm – 8:00pm, Hall E: ACS COMP “Accelerated discovery of high-refractive-index polymers using first-principles modeling, virtual high-throughput screening, and data mining”, Atif (poster)

Wed (Aug 24), 8:00am – noon, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Wed (Aug 24), 9:50am – 10:10am, Ormandy East/DoubleTree: ACS PHYS “From structural analysis to fingerprints for molecular property predictions”, Mojtaba (talk)

Wed (Aug 24), 1:00pm – 5:00pm, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Wed (Aug 24), 6:00pm – 8:00pm, Hall D: ACS PHYS “Modeling protocols for ORR and OER catalysts in solar water splitting”, Yudhajit (poster)

Wed (Aug 24), 6:00pm – 8:00pm, Hall D: ACS PHYS “Trend-based feature selection in molecular descriptor space”, Mojtaba (poster)

Thu (Aug 25), 8:00am – noon, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Thu (Aug 25), 1:00pm – 3:15pm, Ormandy East/DoubleTree: ACS PHYS “Accelerating discovery: Citizen science, big data and machine learning for physical chemistry”, Johannes (session chair)

Yujie defends her thesis, becomes 2nd MSc of the group

Yujie Tian passed her thesis defense titled “Inheritance of molecular orbital energies from monomer building blocks to larger block-copolymers in organic semiconductors” today and is now the 2nd MSc coming out of the group. Congrats, Yujie!

Yujie will stay on with the group until October to finish up some work and plan for her next adventures, so it’s not quite time yet to say goodbye.

Johannes at the 10th Annual CSTEP Summer Research Symposium

Johannes served (for the third time after 2014 and 2015) as a judge for the 10th Annual Summer Research Poster Symposium of the Collegiate Science & Technology Program (CSTEP) this morning.

CSTEP is a grant-funded program sponsored by the New York State Department of Education to support talented underrepresented students pursuing science, technology, engineering, and mathematics (STEM).

Johannes at the 22nd Annual McNair Scholars Research Conference

Johannes represented the CBE department at the Student Round Tables during the Grad School Opportunities Fair of the 22nd Annual McNair Scholars Research Conference in Niagara Falls this morning.

The Ronald E. McNair Post-Baccalaureate Achievement Program at UB is a federally funded TRIO program sponsored by the U.S. Department of Education. The McNair Program is designed to provide encouragement and services to low-income and first-generation college students, and increase participation from underrepresented groups in pursuing doctoral study.

Bill leaves the group to join Iconics

Today was Bill Evangelista’s last day in the group before he goes off for his new job in the real world, i.e., as a Solutions Engineer at Iconics (a company that develops industrial automation software). Earlier in the day, he gave his last group meeting on the most recent revision of ChemHTPS, which he had been spearheading for the past 1.5 years. Bill is the 2nd MEng student to leave the group. Thanks for all your outstanding work, Bill, and all the best for your future endeavors! Godspeed and come by whenever you are in town!

Dr. Marcus Hanwell visits the group

Dr. Marcus D. Hanwell from Kitware, Inc. is visiting the group today. Marcus is a Technical Leader in the Scientific Computing group at Kitware, where he leads the Open Chemistry project. Open Chemistry focuses on developing open-source tools to for chemistry, bioinformatics, and materials science research. He completed an experimental PhD in Physics at the University of Sheffield, a Google Summer of Code developing Avogadro and Kalzium, and a postdoctoral fellowship combining experimental and computational chemistry at the University of Pittsburgh before moving to Kitware, Inc. in late 2009. He is still a core developer of Avogadro, a very popular, open-source, 3D, cross-platform molecular visualization and editing application/library. Marcus is also a long-time friend and collaborator and we are exceedingly happy to welcome him to Buffalo.

Dr. Peter Limacher visits the group

Dr. Peter A. Limacher from McMaster University is visiting the group for a couple of days. Peter is a postdoc in the Group of Paul Ayers where he works on geminal and reduced density matrix methods. It is great to have him over to Buffalo (it’s just a short way from Hamilton after all) and we are very excited that he’ll give a seminar on the 28th titled “Pair-only coupled cluster from a viewpoint of geminal wave functions: Accurate bond dissociation curves at MP2-like computational cost”. Funny enough, it’s Peter’s first proper visit to the US, so welcome to the Queen City, Peter!

Dr. Hans Peter Lüthi visits the group

Dr. Hans Peter Lüthi, a Senior Researcher and Lecturer at the ETH Zurich, is visiting the group for a couple of days. We are very excited to have Hans Peter in Buffalo for a while as he has been on the forefront of many important developments in quantum chemistry, in particular he has been way ahead of his time on Big Data ideas in computational chemistry. He will give a seminar on the 28th titled “Assisting the Search for Novel Materials Using Computation: Donor/Acceptor Functionalization of π-conjugated Systems”. Welcome to the Queen City, Hans Peter!

Arti Shivram joins the ML team

Arti Shivram – a 4th year grad student in Venu Govindaraju’s group over in Computer Science and Engineering – has decided that she wants to get her hands dirty in the Big Data and ML aspects of computational chemistry. She’ll team up with Mojtaba, Shawn, and Gaurav, and her expertise in the CSE aspects of our project will be invaluable for this ambitious research endeavor.

Group website and Facebook blog finally go live

Just in time for the 3 month anniversary of the group, we are finally ready to make our group webpage (i.e., this webpage) as well as our “Labchatter” Facebook blog available to the public. Until now they have been living on a local development server or were access restricted, respectively. It took a good bit longer than we had hoped to get this off the ground due to some technical problems, so we are happy and excited to have our web presence open now.

http://hachmannlab.cbe.buffalo.edu
http://www.facebook.com/hachmanngroup

Gaurav Kumar joins the ML team

Gaurav Kumar – a 5th year grad student in the group of Venu Govindaraju in Computer Science and Engineering – has volunteered to contribute his outstanding ML expertise and background to our big computational chemistry data mining and modeling work. Welcome o’board, Gaurav!

The Hachmann and Govindaraju groups join forces

After Johannes gave last week’s group meeting in the Govindaraju Group and had a number of conversations with Venu, the two PIs decided to join forces to tackle some of the Big Data and machine learning challenges that are creating a lot of interest in computational chemistry these days. It is very exciting to be on the forefront on this emerging field and have a partner who is an absolute expert in the CSE aspects of this research. We are very much looking forward to the things to come.

UB-CompChem listserv and Meetings and Event Calendar go live

Johannes set up a listserv called “ub-compchem-list@listserv.buffalo.edu”, which finally went live today. The idea is to have a listserv where seminars, talks, group meetings, events, etc can be announced to everybody interested in the theory, modeling, and simulation of chemical systems at UB. It is designed as a tool to improve the communication and tighten the bonds between the different theory groups on campus. A corresponding Meetings and Event Calendar was set up as well.

Redmine server up and running

SENS has set up a Redmine server for the group – a big “Thank you” goes to Dave Yearke for his support on this. We will use Redmine – a powerful project management software – to streamline our research endeavors.

Dr. Edward Pyzer-Knapp visits the group

Dr. Edward Pyzer-Knapp from Harvard University is visiting the group for a week. Ed is a new postdoc in the Aspuru-Guzik Group and he is taking over the day-to-day operations on the Clean Energy Project from Johannes. It is great to have him over for the week and talk shop. Ed will also give a seminar on the 6th titled “Can we predict porosity in the organic solid state? Insight from the field of crystal structure prediction”.

Dr. Andrew Schultz joins the group (part time)

Andrew Schultz – a Research Assistant Professor in the UB CBE – has agreed to be part of the group as well (at least on a part-time basis). Andrew spends most of his time working with the Errington and Kofke Groups as well as providing service to the Department. He’ll now also have a desk in our big office and collaborate with the people in our group to get his hands dirty on some quantum problems. Welcome Andrew – great to have you on board!

Johannes joins the Editorial Board of Scientific Reports

Johannes was invite today to serve as an Editorial Board Member for Scientific Reports, a journal from Nature Publishing Group, the publishers of Nature. Scientific Reports launched in 2011 as a multidisciplinary, online-only, open access publication covering all areas of the natural sciences. It does not set a threshold of perceived importance to the papers that it publishes; rather, it publishes all papers that are judged to be technically valid.