News

Sun, 05/29/2022

​Our group was well-represented at Boston Calling, an annual music festival in the city

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Wed, 05/11/2022

Jessica Karaguesian was one of 70 people from around the world (including 6 from MIT) named Knight-Hennessy Scholars to pursue graduate school at Stanford, where she will pursue a PhD in...

Wed, 04/20/2022

Pablo's poster was awarded 2nd place at MIT's annual Polymer Day! Pablo is keeping the streak going after being a finalist in last year's Polymer Day...

Tue, 04/19/2022

Congrats to Daniel Schwalbe-Koda for defending his PhD thesis on "First-Principles Control of Zeolite Synthesis, Transformations, and Intergrowth"!

Fri, 04/08/2022

Congratulations to Somesh Mohapatra, who successfully defended his thesis on "Designing Macromolecules Using Machine Learning and Simulations" to become the first PhD graduate of our group!

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Mon, 04/04/2022

Congrats to Joyce and Omar for being awarded the NSF GRFP fellowship and Avni for being awarded the NDSEG fellowship!

Mon, 02/21/2022

We summarized our group's recent work in our new paper in Accounts of Materials Research. Thanks to Simon for leading the effort and Daniel, Somesh, James, and Kevin for contributing!

Mon, 02/07/2022

Rafa recently appeared on the TWIML AI podcast to discuss our work and the unique challenges that virtual screening and inverse design present in our discipline, as well as the relationship...

Tue, 02/01/2022

With the group continuing to grow, we've added a fourth office! Many group members took time away from their keyboards today to help move and assemble the new furniture.

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Thu, 09/16/2021

Daniel's work on "A priori control of zeolite phase competition and intergrowth with high-throughput simulations" in collaboration with the Olivetti and Román groups at MIT and researchers from...

Wed, 09/01/2021

Daniel and Aik Rui's paper on "Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks" was ...

Tue, 08/10/2021

Our work, in collaboration with Pentelute Lab, on predicting nuclear-targeting mini proteins for gene therapy delivery was published in Nature Chemistry (...

Thu, 07/01/2021

Our group was awarded computing time on the Argonne Leadership Computing Facility (ALCF) Theta supercomputer! We've been given 400,000 node-hours for “Inverse Design of Multicomponent Oxide...

Thu, 07/01/2021

Rafa has been named the first Jeffrey Cheah Career Development Chair by the School of Engineering in recongition of broad research interests and potential impact!

Thu, 06/24/2021

Several of us joined our group's resident sailing expert (Yu Yang) for an evening on the Charles River!

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Thu, 06/24/2021

Somesh Mohapatra was awarded a fellowship by the MIT-Takeda Program that will provide his support for the 2021-2022 academic year!

Thu, 06/17/2021

Somesh's polymer graph work has been accepted at ICML 2021!

Thu, 06/03/2021

Our group had our first in-person social event in over a year with an outdoor dinner at Loyal Nine in Cambridge! We learned that our group has forgotten how to take good pictures over the course...

Wed, 05/12/2021

Somesh received Special Mention in the Geometric Topology and Representation Learning (GTRL) Computational Geometry & Topology Challenge at...

Wed, 04/28/2021

Pablo and Somesh were poster finalists at the MIT Polymer Day!

Fri, 04/16/2021

Kevin Greenman prepared and taught a 10-minute virtual lesson and was judged to be the best out of seven graduate student and postdoc competitors in the MIT chemical engineering department by a...

Thu, 04/15/2021

Somesh presented his work with Joyce on "Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning" at ICLR 2021! ...

Tue, 03/23/2021

Kevin Greenman received an award from the NSF Graduate Research Fellowship Program (GRFP) to provide funding for the next three years!

Thu, 11/19/2020

Our group was awarded compute time at the NASA Advanced Supercomputing facility, and NASA subsequently featured Simon's work on creating the GEOM...

Tue, 05/19/2020

Our group received funding from the MIT-IBM Watson AI Lab to find treatments for Covid-19 using repurposed drugs

Thu, 04/30/2020

Pablo Leon was awarded the National Defense Science and Engineering Graduate (NDSEG) Fellowship by the Department of Defense to provide funding for the...

Wed, 01/01/2020

Jaclyn Lunger was given the opportunity to spend 6 months at the SLAC National Accelerator Laboratory with an award of the DOE's Office of Science Graduate Student Research (...

Wed, 12/18/2019

Wuejie's first-author paper on the use of unsupervised and semi-supervised VAEs to learn optimal coarse-grained representations _and_ neural network interatomic potentials _at the same time_ is...

Tue, 11/05/2019

Rafa discussed our collaboration with the Olivetti group on zeolites

Mon, 10/07/2019

Daniel and Rafa's article, in collaboration with the Olivetti group at MIT DMSE, was published today in Nature Materials! The work combines graph theory,...

Wed, 07/10/2019

Daniel has recently posted a preprint for his upcoming book chapter "Generative Models for Automatic Chemical Design" where he reviews some...

Mon, 07/01/2019

We are grateful to the MITEI sponsors for the support of this avenue of work, and to Kathryn Luu for helping us tell this story. Check out our preprint ...

Thu, 06/13/2019

Yesterday, the team took a few hours away from computers to assemble new furniture for everyone's offices. Simulation folks hard at work putting together standing desks. Looking forward to that...

Sun, 05/19/2019

Google AI has generously awarded us a Faculty Research Award to support our work in coarse-graining and inverse design of soft matter! We are looking forward to collaborating and learning from our...

Wed, 04/24/2019

Congratulations to James on being awarded a National Defense Science and Engineering Graduate fellowship! With this support he can...

Thu, 02/21/2019

Alexandra discussed her UROP project (funded by the MIT Quest for Intelligence) in our group 

Fri, 12/14/2018

Rafa spoke at the annual Industrial Liaison Program (ILP) Research and Development Conference about our high-throughput virtual screening (HTVS) approach for discovering and engineering new...

Thu, 08/23/2018

Some of the science from the last year is now seeing the light of day. In a recent ...

Sat, 06/23/2018

Rafa's first paper after joining MIT is out: An opinion piece about the near future of machine learning in materials discovery.

Wed, 05/23/2018

Congratulations team! The group has received a MIT Energy Initiative award to pursue Deep learning of contracted basis sets for rapid quantum calculation of thermochemistry and other energy...

Mon, 01/29/2018

Here we are! Thanks to some much needed help from our good friend CRoman and all the wise defaults from MIT IS&T we now have a web. Exctiting times setting up a computational lab at MIT DMSE...