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.
Robert Lewis completed the last of his degree requirements today, i.e., his milestone certification, which makes him the 6th MEng student to graduate from the group. Congrats, Robert! Robert will continue to help out for a bit longer while he is hunting for a job.
Nitin Murthy gave his MSc thesis defense titled “Synthetic Accessibility Scoring and its Potential Applications in Chemical Library Generation” today, has thus completed all his degree requirements, and is now the 19th MSc/MEng coming out of the group. Congrats, Nitin! Excellent presentation – we are all very proud of you!
Nitin will stay with the group as a PhD student. After his MSc time in the group was mostly virtual, he’ll hopefully get more face-time during his PhD.
Dhairya Nilesh Chheda gave his MSc thesis defense titled “Machine Learning Classifiers for the Performance Prediction of High Refractive Index Polyimides” today, has thus completed all his degree requirements, and is now the 13th MSc coming out of the group. Congrats, Dhairya!
Dhairya will stay on with the group for a little while he is planning and fleshing out his next career move, so it’s not quite time to say goodbye, yet.
Yudhajit Pal gave his PhD dissertation defense titled “Improved Energy Conversion Materials from Combined Data-Driven and Computational Screenings” today, has thus completed all his degree requirements, and is now the 3rd PhD coming out of the group. Congrats, Yudhajit! Well done!
Yudhajit will stay on with the group for a few more weeks until he is moving to UW Madison to become a postdoc in the group of JR Schmidt.
Aatish Pradhan gave his MSc thesis defense titled “Tailor-Made Materials: Inverse Engineering Compounds Using Feature Correlation” today, has thus completed all his degree requirements, and is now the 12th MSc coming out of the group. Congrats, Aatish – good job!
Aatish will stay on with the group to pursue his PhD.
Krutika Patidar gave her MSc thesis defense titled “Predicting Spin-Symmetry Breaking in Organic Photovoltaic Compounds Using Data Mining” today, has thus completed all her degree requirements, and is now the 11th MSc coming out of the group. Congrats, Krutika!
Krutika will stay with the group over the summer to wrap up some of her work, before she becomes a PhD student in the group of Ashlee Ford Versypt.
Gaurav just won a Graduate Student Grant of the Mark Diamond Research Fund of the UB Graduate Student Association (GSA). The MDRF grant covers research expenses related to thesis or dissertation work, and Gaurav was awarded $3,000 for data storage. Congrats, Gaurav, good job!
Gaurav has been selected as one of 10–15 graduate student fellows for the 2020 Computational Chemistry and Materials Science Summer Institute at Lawrence Livermore National Laboratory! Dr. Tadashi Ogitsu will be his mentor during the program. Very nice recognition and opportunity for us to collaborate with LLNL!
After being a member of the group since December 2017, Krishnendu had his last day in Buffalo today! Krishnendu defended his MSc thesis in May and has been wrapping up his project over the past few weeks. Tomorrow, he will head out to South Bend, IN, for the next chapter of his career, i.e., to start his PhD studies at the University of Notre Dame.
During his graduate studies, Krishnendu has been working on the modeling of Li-ion adsorption on small organic molecules of interest as potential constituents of Li-ion battery anode materials. His project emerged in the context of a joint venture with UB CBE’s Professor Gang Wu, who addresses this problem from an experimental perspective. Krishnendu’s project was designed in the spirit of the Materials Genome Initiative with the goal of facilitating the accelerated discovery of next-generation materials. Krishnendu has made notable contributions with his research and as part of the team. He is smart, engaged, dedicated, and hard-working. He has been a valuable and valued member of the group, and we will miss him.
Godspeed and all the best, Krishnendu! Make us proud!
Today was a bitter-sweet day: After being a member of the group since December 2017, Janhavi had her last day in Buffalo! Janhavi defended her MSc project in May and wrapped up her project over the past few weeks. Tomorrow, she will head out to Delaware for the next chapter of her career, i.e., to start work as a Process Engineer at Kellogg Brown & Root.
During her graduate studies, Janhavi has been working on our ChemLG molecular library generator code. Specifically, she has added a graphical user interface as well as a test that gauges the synthetic viability of virtually designed molecules by comparing them to a catalogue of commercially available compounds. Janhavi’s project was designed in the spirit of the Materials Genome Initiative with the goal of facilitating the accelerated discovery of next-generation materials. Janhavi has made notable contributions with her research and as part of the team. She is smart, engaged, dedicated, hard-working, and an all-around decent human being. She is a friendly and pleasant person and it is fun to work with her. She has been a valuable and valued member of the group, and we will miss her.
Godspeed and all the best, Janhavi! Make us proud!
Mojtaba Haghighatlari gave his PhD dissertation defense titled “Making Machine Learning Work in Chemistry: Methodological Innovation, Software Development, and Application Studies” today, has thus completed all his degree requirements, and is now the 2nd PhD coming out of the group. Congrats, Mojtaba! Excellent job – we are very proud of you!
Mojtaba will stay on with the group for a little while until he is moving to UC Berkeley to become a postdoc in the group of Teresa Head-Gordon.
Johannes gave a crash course on “Coding for Engineers – An Intro to Python” for the LSAMP Summer Research Internship Program today. It was the second installation of this event since its inaugural 2018 edition and it covered (i) Why coding?; (ii) What is Python? What’s so special about it?; (iii) A survey of Python modules for science and engineering; (iv) How to learn Python; (v) How to get started hands-on.
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.
Mojtaba is currently in San Bernardino (CA) for the 2019 Reunion Conference for IPAM’s Workshop on Machine Learning for Many-Particle Systems. Mojtaba will present a talk titled “Robust and Generalized Structure-Property Relationships by Redesigning Machine Learning Training Sets” on Tuesday morning.
Aditya, Gaurav, and Johannes are currently in Atlanta (GA) for the 2019 Machine Learning in Science and Engineering conference, hosted by Georgia Tech. Aditya will present a poster titled “Machine Learning Models for Hansen Solubility Parameters and their Application in Predicting Solvent-Polymer Interactions” and Gaurav on “Tailoring Genetic Algorithm for Data-Driven Research in Chemistry” tomorrow. Johannes will present an invited talk discussing “Advancing Machine Learning Methodology for Chemistry” in the Session on Machine Learning in Chemistry, Biochemistry, and Materials on Tuesday as well, and he will be one of three panelists on Wednesday’s panel on Reproducibility of Machine Learning in Science and Engineering.
Janhavi Dudwadkar gave her MSc project defense titled “Virtual Molecular Library Generation via a Graphical User Interface” today, has thus completed all his degree requirements, and is now the 10th MSc coming out of the group. Congrats, Janhavi! Excellent presentation – we are all very proud of you!
Janhavi will stay with the group until July to tie up a few loose end on her project and hand it over to the next generation of students, before she heads out to Delaware to become a Process Engineer in the Industry.
Krishnendu Mukherjee gave his MSc thesis defense titled “Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials” today, has thus completed all his degree requirements, and is now the 9th MSc coming out of the group. Congrats, Krishnendu!
Krishnendu will stay with the group over the summer to write up a paper about his MSc research, before he heads out to Indiana to become a PhD student at Notre Dame.
The UB SEAS News posted a press release on the 5th Annual UB Symposium on Job and Career Perspectives for Students in the Computational Sciences titled “Computational Research Professionals Share Career Advice with Students”.
The 5th Annual UB Symposium on Job and Career Perspectives for Students in the Computational Sciences will take place today, and mark the final event of the 5th Annual UB CDSE Days. This year, the venue for the symposium is 206 Furnas Hall and the event will run from 11am to 4:30pm. We are excited to welcome Dr. Scott Wierzchowski (Shell Oil, previously Schlumberger, UB alumnus), Dr. Janice Steckel (NETL), Dr. Mardochee Reveil (Corning, previously Intel), Dr. Andrew Taube (DE Shaw Research, previously Sandia National Lab), and Dr. Suddha Talukdar (Intel, UB alumnus) as our invited speakers. Dr. Abani Patra, Director of CCR and CDSE/ICDS, will open the symposium. Congrats to the group and the UB Computational Sciences Club for putting this splendid event together!
Mojtaba has been selected as one of two speakers of this year’s UB CBE Graduate Student Seminar being held on May 8. Congrats, Mojtaba, well done!
Johannes is currently in Alexandria (VA) for the 2019 NSF CISE CAREER Workshop. Later today, he will give an invited talk titled “A CAREER in Computational and Data-Driven Chemistry” and serve as one of the four panelists.
The 5th Annual UB CDSE Days are starting today and will have interesting events (workshops, keynote lectures, talks, symposia, etc) throughout the week. Exciting things to come!
Johannes is currently in Houston (TX) for the 2019 Data Science in Materials Workshop. Tomorrow morning, he will give an invited talk titled “How to Make Data Science Work in the Chemical and Materials Domain”.
Mojtaba and Johannes are currently in Orlando (FL) for the 257th ACS National Meeting. Mojtaba will present a talk titled “A Novel Active Learning Approach for Deep Learning of Chemical Data: Extracting More Chemical Insights by Choosing Less” (CINF 73) in the CINF Division Symposium on Deep Learning on Tuesday, and another one on Wednesday titled “Advancing Molecular Feature Representation and Machine Learning Design Methodologies Using the ChemML Program Suite” (PHYS 299) in the PHYS Division Symposium on on Sustainable Software for Computational Molecular Science. Johannes will present on “Modeling, Virtual High-Throughput Screening, and Machine Learning of Deep Eutectic Solvents” (PHYS 322) in the PHYS Division Symposium on Structure & Dynamics of Electrolytes: From the Bulk to Interfaces on Wednesday afternoon.
Our latest paper (publication #29) titled “Advances of Machine Learning in Molecular Modeling and Simulation” is now online at Current Opinion in Chemical Engineering, and you can find it here. Congrats to Mojtaba and Johannes!
Johannes is currently in Orlando (FL) where he is an invited participant of the 2019 NSF OAC Workshop on FAIR Publishing Guidelines for Spectral Data and Chemical Structures .
Today was another day of pride, joy, and a good dose of sadness: After being a member of the group since December 2015, Vigneshwar had his last day in Buffalo! Vigneshwar defended his MSc thesis in January 2018, wrapped up his project over the past few months, and then kept volunteering to help out the group. Tomorrow, he will head back to India for the next chapter of his career, i.e., to start work in the chemical engineering industry.
During his graduate studies, Vigneshwar has been working on the modeling and discovery of biodegradable polymers and their decay reaction mechanisms. His project emerged in the context of a joint venture with UB CBE’s Professor Chong Cheng, who addresses this problem from an experimental perspective. Vigneshwar’s project was designed in the spirit of the Materials Genome Initiative with the goal of facilitating the accelerated discovery of next-generation materials. Vigneshwar has made notable contributions with his research and as part of the team. He is smart, enthusiastic, engaged, dedicated, hard-working, and an all-around decent human being. He is a team-player, a friendly and pleasant person, it is fun to work with him, and he is exceedingly open and gracious about sharing his expertise. In short, he has been a valuable and valued member of the group, and we will miss him.
Godspeed and all the best, Vigneshwar! Make us proud!
Johannes is currently in Memphis (TN) visiting the University of Memphis Department of Chemistry. He will give a seminar titled “Machine Learning the Structure-Property Relationships that Define Chemistry” later today.
Johannes was invited as a panelist in the Session on Computational Materials Design during this year’s “Foundations of Process Analytics and Machine learning” (FOPAM) conference, which will be held on August 5-9 in Raleigh, North Carolina.
Mojtaba has been selected to participate in the NSF FAIR Hackathon being held on February 27-28 in Alexandria, VA. Congrats, Mojtaba!
Johannes has been selected as one of the outstanding young chemical engineering educators invited to attend the CACHE conference “The Future of Cyber-Assisted Chemical Engineering Education”, which will be held July 19-20 in Breckenridge, Colorado. It will mark the 50th Anniversary of the founding of CACHE (Computer Aids for Chemical Engineering).
Our latest paper (publication #28) titled “Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers” is now online at Physical Chemistry Chemical Physics, and you can find it here. Congrats to Atif and Johannes!
Johannes is currently over in Rochester (NY) visiting the University of Rochester Department of Chemical Engineering. He will give a seminar titled “Machine Learning the Structure-Property Relationships that Define Chemistry” later today.
Amol Rajendra Mahajan gave his research project presentation titled “Computational Modelling of Liquid Organic Hydrogen Carriers” today, has thus completed all his degree requirements, and is now the 8th MSc coming out of the group. Congrats, Amol!
Amol will stay on with the group for a little while he is planning and fleshing out his next career move, so it’s not quite time to say goodbye, yet.
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!
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.
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.
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.
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.
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.
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 new high-performance organic polymers for optic and optoelectronic applications, with a particular focus on materials with a high index of refraction. Atif’s research involved the study of optical properties via first-principles quantum chemistry and materials informatics. It is performed in the context of a joint venture with UB CBE’s Professor Chong Cheng, who addresses this problem from an experimental perspective. Atif’s project was designed in the spirit of the Materials Genome Initiative with the goal of facilitating the accelerated discovery of next-generation advanced materials.
Atif has made tremendous contributions and his work promises to have a significant impact on the way materials discovery and design is performed in the future. His research was recognized on numerous occasions. In 2016 alone he received the Professor Emeritus Howard Strauss Memorial Scholarship Award of the UB Engineering Alumni Association, the 1Sα Poster Prize of the Midwest Theoretical Chemistry Conference, the American Physical Society Distinguished Student Travel Award and an Honorable Mention for the Ovshinsky Student Travel Award of the APS Division of Materials Physics, and he was selected as the UB CBE Graduate Student Seminar Speaker. He also won the UB Hackathon and received both a Graduate Student Grant of the Mark Diamond Research Fund and an assortment of other travel and poster awards. Atif’s academic performance at UB was equally outstanding and has been recognized by a Dean’s Fellowship Award.
Atif served as the President of the department’s Graduate Student Association and he was actively involved in furthering the quality of student life, and strived to enrich the educational, cultural, and social experiences for the graduate student population. He is also the founding President of the Computational Science Club and was instrumental in creating and organizing UB’s Annual Symposium on “Job and Career Perspectives for Students in the Computational Sciences”.
Needless to say that Atif is exceptionally smart, enthusiastic, engaged, dedicated, creative, hard-working, productive, and an all around awesome human being. He is a team-player, a friendly and pleasant person, it is fun to work with him, and he is exceedingly open and gracious about including other team members in work he has taken a leadership role in. In short, he has been a valuable and valued member of the group, and we will miss him terribly.
Godspeed and all the best, Atif! Make us proud!
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!
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.
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.
Atif, Mojtaba, and Johannes are in Pittsburgh (PA) this week for Machine Learning in Science and Engineering 2018. Mojtaba will present a poster on Wednesday titled “Software Development and its Application for Predicting Optical Properties in Molecular Space: ChemML Program Suite, Machine Learning in Science and Engineering“, Atif will have a poster on Friday on “Harnessing Virtual High-Throughput Screening and Machine Learning for the Discovery of Novel High-Refractive-Index Polymers“, and Johannes will give an invited talk discussing “Advancing Molecular Property Predictions and Design with Machine Learning” on Friday as well. All presentations are part of the MLSE Symposium on Predicting Molecular Properties and Molecular Design.
Our latest paper (publication #21) titled “Building and Deploying a Cyberinfrastructure for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space” is now online at Molecular Simulation, and you can find it here. Congrats to Atif, Mojtaba, Yudhajit, and Johannes!
Today was Chris Bamix’s last day in the group before he goes off for his new job in the real world, i.e., in the US Navy. Chris is the 5th MEng student to graduate from the group. Thanks for your hard work and best of luck for your future career, Chris!
Shirish Sivaraj gave his MSc project defense titled “ChemBDDB: A Software-Assisted Database Infrastructure for the Exploration of Chemical and Materials Space” today, has thus completed all his degree requirements, and is now the 4th MSc coming out of the group. Congrats, Shirish! Very nice presentation – good job!
Shirish will stay with the group for another few weeks to tie up a few loose ends on his project and hand it over to the next generation of students, before he heads out for a job in the industry.
Mojtaba and Atif just won NSF Travel Awards to the 2018 Machine Learning in Science and Engineering conference in Pittsburgh (PA) next month. Congrats, guys, good job!
Johannes is in Anaheim, CA, today for the 2018 TechConnect World Innovation Conference. He is going to give an invited talk at the beginning of the Symposium on Informatics, Modeling, and Simulation titled Advancing a Data-Driven In Silico Research Paradigm in the Chemical and Materials Domain.
Johannes received the 2018 UB AIChE Professor of the Year Award during today’s annual banquet of the AIChE UB Chapter.
Mohammad Atif Faiz Afzal gave his PhD dissertation defense titled “From Virtual High-Throughput Screening and Machine Learning to the Discovery and Rational Design of Polymers for Optical Applications” today, has thus completed all his degree requirements, and is now the very first PhD coming out of the group!!! Congrats, Atif! Awesome job – we are very proud of you!
Atif will stay on with the group for a few more weeks until he starts his new position as a postdoc with Schrodinger Inc in Portland (OR).
The UB News posted a press release on Johannes’ NSF CAREER Award titled “Three Engineers Receive Coveted NSF CAREER Awards”.
Our latest paper (publication #23) titled “Machine Learning and Data Science in Materials Design: A Themed Collection” is now online at Molecular Systems Design & Engineering, and you can find it here. Congrats to Andy Ferguson of UIUC and Johannes!
Johannes was awarded the 2018 President Emeritus and Mrs. Meyerson Award for Distinguished Undergraduate Teaching and Mentoring today. The Meyerson Award was established to recognize exceptional teaching and mentoring at UB, and it the highest university award given specifically for undergraduate mentoring. Only one member of the Department of Chemical and Biological Engineering has received this award before and awards to junior faculty are very rare.
Our NSF CHE Workshop Report titled “Framing the Role of Big Data and Modern Data Science in Chemistry” (publication #22) is now officially released and disseminated by the NSF. Congrats to Atif, Mojtaba, Johannes, and our co-authors at Vanderbilt and Iowa State!
Our latest paper (publication #19) titled “Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers” is now online at The Journal of Chemical Physics, and you can find it here. Congrats to Atif, Chong, and Johannes!
Johannes is in Washington, DC, today and tomorrow for the National Academy of Sciences Chemical Sciences Roundtable Workshop on Data Science: Opportunities to Transform Chemical Sciences and Engineering. Great event on an exciting topic.
The UB CBE News posted a news item on Johannes’ NSF CAREER Award, which is linked here.
Johannes was today awarded the 2018 NSF CAREER Award for his project titled CAREER: Building an Advanced Cyberinfrastructure for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space (Award #1751161). The award is made by the Office of Advanced Cyberinfrastructure (OAC) within the NSF Directorate for Computer and Information Science and Engineering and funded at a level of $560k. The Faculty Early Career Development Program (CAREER) is NSF’s most prestigious award in support of early-career faculty.
Johannes is in Alexandria, VA, today and tomorrow for the ESA NSF PI Workshop on Creating and Implementing Sustainability Plans for Data Repositories. Very interesting topic and lots to discuss.
Vigneshwar Kumaran Sudalayandi Rajeswari passed his thesis defense titled “First-Principles Modeling of Polymer Degradation Kinetics and Virtual High-Throughput Screening of Candidates for Biodegradable Polymers” today and is now the 3rd MSc coming out of the group. Congrats, Vigneshwar, good job!
Vigneshwar will stay on with the group for at least another few weeks to finish up some work and plan for his next adventures, so it’s not quite time yet to say goodbye.
Johannes is in Berkeley, CA, for the next three days for the Humboldt Kolleg on New Vistas in Molecular Thermodynamics. He is going to give an invited talk today at the beginning of the Session on Fundamentals of Chemical Design and Engineering titled Machine Learning the Structure-Property Relationships that Define Chemistry. The Kolleg will also celebrate the 90th birthday of Professor John M. Prausnitz, one of the pioneers of Molecular Thermodynamics.
Great news – we just got a the approval of a sponsored collaboration with Toyota Central Research and Development Lab. We are very excited to working with our friends at Toyota on some interesting materials prediction challenges.
The UB CBE News posted a news item on the NSF Workshop on Framing The Role of Big Data and Modern Data Science in Chemistry, which Johannes organized and ran in April. The item is linked here.
Mojtaba just won a Graduate Student Grant of the Mark Diamond Research Fund of the UB Graduate Student Association (GSA). The MDRF grant covers research expenses related to thesis or dissertation work, and Mojtaba was awarded a bit over $2,000 for data storage. Congrats, Mojtaba, good job!
Atif just won the Scholarship Award for Scientific Excellence of the ACS Division of Chemical Information (CINF). Congrats, Atif, outstanding job!
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.
Today was Supriya Agrawal’s last day in the group before she goes off for his new job in the real world, i.e., she is starting at as a Process Engineer for Intel in Portland. Supriya is the 4th MEng student to graduate from the group. Thanks for your hard work and best of luck for your future career, Supriya!
Johannes was in New York City today for the Stony Brook/UB Artificial Intelligence Workshop at the SUNY Global Center. Exciting things are in motion.
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!
Johannes served for the fourth time as a judge for the 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).
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 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 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.
Aditya was elected the next President of the UB Computational Science Club (CSC) today! Aditya is taking over from Atif, who has been leading the CSC since its founding in 2015.
Johannes was at the National Academy of Science in Washington DC today for a Panel on Data Science in Chemistry and Chemical Engineering that is part of the Chemical Sciences Roundtable. Johannes presentation was titled “How to Make Data Science Work for Chemistry?”.
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.
Our latest paper (publication #18) titled “Revisiting the Polytopal Rearrangements in Penta-Coordinate d7-Metallocomplexes: Modified Berry Pseudorotation, Octahedral Switch, and Butterfly Isomerization” is now online at Chemical Science, and you can find it here. Congrats to Rubik, Eli, and Johannes!
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, 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.
The UB CBE News posted a news item on the group’s software development efforts titled “A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space”. The item is linked here.
The UB CBE News posted two news items on Atif for winning (i) a 2016 Mark Diamond Research Fund Grant and (ii) the APS Distinguished Student Travel Award. Both articles are linked.
Welcome to the latest batch of master students in the Hachmann Group: Aditya Sonpal, Amol Mahajan, Gaurav Vishwakarma, and Po-Han Chen. We are very excited to have you on board and expect great things from you!
Atif just won a Graduate Student Grant of the Mark Diamond Research Fund of the UB Graduate Student Association (GSA). The MDRF grant covers research expenses related to thesis or dissertation work, and Atif was awarded about $2,000 for data storage. Congrats, Atif, good job!
Our latest paper (publication #16) titled “The Harvard Organic Photovoltaic Dataset” is now online at Scientific Data, and you can find it here. Congrats to Johannes and our co-authors at Harvard!
Today was Shawn Zadeh’s last day in the group before he goes off for his new job in the real world. Shawn is the 3rd MEng student to graduate from the group. Thanks for your hard work and best of luck for your future career, Shawn!
More good news: Atif was just awarded the American Physical Society Distinguished Student Travel Award, which includes a travel bursary and a speaking slot at the 2017 APS March Meeting in New Orleans. Congrats, Atif! Excellent job!
Johannes is currently out in Seattle for the 2016 Theory and Applications of Computational Chemistry (TACC) conference. He will give an invited talk titled “A Software ecosystem for the data-driven design of chemical systems and the exploration of chemical space” on Wednesday and Chair a session on “Excited States” on Tuesday.
The group welcomes Ryan A. Fair, a rising senior in the UB CBE undergraduate program, as the latest addition to our team. He will initially work with Yudhajit on our project to model Li-ion mobility on graphene nano-patches.
Mojtaba is on a roll during the ongoing 252nd ACS National Meeting in Philadelphia. After winning the ACS CINF Scholarship Award for Scientific Excellence, he now also won the Outstanding Student Poster Award of the Division for Physical Chemistry. Good job and well done, Mojtaba!
Mojtaba just won the Scholarship Award for Scientific Excellence of the ACS Division of Chemical Information. Congrats, Mojtaba, well done!
Johannes made it to the final of the “Emerging Technologies in Computational Chemistry” competition of the ACS Division for Computers in Chemistry, but unfortunately did not win in the end. Congrats to Greg Beran from UC Riverside who came out on top.
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 Tian passed her thesis defense titled “Inheritance of Molecular Orbital Energies from Monomer Building Blocks to Larger 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 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 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.
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!
Ching-Yen Shih passed his thesis defense titled “Systematic Trends in Results from Different Density Functional Theory Models” today and is now the 2nd MSc/MEng coming out of the group. Congrats, Ching-Yen, great job!
Ching-Yen will stay on with the group until Mid-October to finish up some work and plan for his next adventures, so it’s not quite time yet to say goodbye.
Jun Pan has submitted his MEng research project report, has thus fulfilled all his degree requirements, and is now the 1st MSc/MEng coming out of the group. Congrats, Jun!
Jun will stay on with the group over the summer to finish up some work and plan for his next adventures, so it’s not quite time yet to say goodbye.
The group welcomes Mikhail Pechagin, a second-year undergrad in the UB CBE program, as the latest addition to our team. Mikhail is particularly interested in the mathematical aspects of chemical engineering and materials science.
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.
Mohammad Atif Faiz Afzal – Atif Faiz in short – is the second PhD student to join the group. His research will be concerned with materials and reaction modeling. Welcome to the team, Atif!
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!
Exciting news for the group: It was announced today that Bryan won a 2014 SMURI Summer Research Award! Congrats, Bryan – well done!
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 – 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.
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 – 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!
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.
After some hassle with the vendors we finally managed to finish up refurbishing our big office in 205 Furnas Hall with all new desks, chairs, couch-area, etc. Our space looks great now.
The Hachmann Group now has its own listserv called “cheme-hachmanngroup-list@listserv.buffalo.edu” to run all the communication within the group.
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.
Johannes has been selected to be part of the Mendeley Advisor Program.
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.
The group welcomes Zach Manzer, a first-year undergrad in the UB CBE program, as the latest addition to our team. He will initially work with Sai on his Scharber model project.
Today, Johannes was invited to become an editor for Computational Chemistry Highlights (CCH), a new free overlay journal that identifies important contributions to the field of computational and theoretical chemistry published within the last 1-2 years.
US News and World Report results have been published and our department was ranked in 36th place, up from the 43rd position in 2013 and the 47th in 2012. A very encouraging trend – let’s keep working hard to improve on this!
Geoffrey Martin-Noble, a student from Josh Schrier’s group at Haverford College won a KINSC Fellowship to work with the group over the summer. Excellent News!
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. Mark Watson from Princeton University is visiting the group for a few days.
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 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.
Johannes relocated to Buffalo today. Lesson learned: Winter may not be the best season to move to Western New York. But in the end, everything worked out despite snow and ice.
After the new grad student information and recruiting session as well as many conversations during the UB CBE Graduate Student Symposium, four new grad students – Mojtaba (PhD), Ching-Yen (MSc), Jun, and Shawn (both MEng) have decided to join the group. This is very exciting – the group is really taking shape now.
Bryan Moore – a third year UB CBE undergrad – will be the second student to join the group. His initial project addresses some of the issues in the calibration of computational data and the corresponding database integration. Welcome Bryan!
After talking to Johannes during the new grad student information and recruiting session, Sai decided to join the Hachmann Group and gain some hands-on research experience. Sai’s initial project is concerned with the study of the Scharber model for the power conversion efficiencies of organic photovoltaics and the development of improvements and extensions to the model.
Our latest paper (publication #14) titled “Lead Candidates for High-Performance Organic Photovoltaics from High-Throughput Quantum Chemistry – the Harvard Clean Energy Project” is now online at Energy & Environmental Science, and you can find it here. Congrats to Johannes and our co-authors at Harvard, Stanford, and Princeton!
Good news for UB: In the 2013-14 Times Higher Education World University Rankings, UB managed climb up to a respectable rank 176, well inside the highly competitive Top 200 list. In North America, UB is ranked 74th. Our efforts to push for academic excellence are apparently paying off!
Our Facebook blog “Lab Chatter of the Hachmann Research Group” was set up today. It is intended to show the lighter side of the group and every day life in research. Our blog still has to be launched to the public.
Johannes’ hire is announced on the CBE website.
Johannes’ faculty homepage on the CBE website goes online. People say that things become real once they are posted on the internet. Thus, the Hachmann Research Group is now alive :).
Johannes was invited to serve on the Review Editorial Board of Frontiers in Theoretical and Computational Chemistry, which is a specialty of Frontiers in Chemistry.
http://community.frontiersin.org/people/JohannesHachmann/98007/
Johannes accepts the job offer from the University at Buffalo. He will join the Department of Chemical and Biological Engineering as an Assistant Professor in January. He also has an appointment as a faculty member of the New York State Center of Excellence in Materials Informatics.
Johannes visits Buffalo and interviews at the UB Department of Chemical and Biological Engineering.
