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News
Thu, 09/07/2023
Rafa was quoted describing some of our successful work funded by the Global Seed Funds (GSF) program at the MIT Center for International Studies (CIS).
Tue, 09/05/2023
Congrats to Jiayu for being a recipient of this year’s IUPAC-Zhejiang NHU International Award for Advancements in Green Chemistry for Young Chemists!
Tue, 08/29/2023
Congrats to Simon for defending his PhD thesis on "Accelerating drug discovery with quantum chemistry, machine learning, and molecular dynamics"! Our group made the trip up to Harvard for the...
Thu, 06/22/2023
Simon is one of the first 6 recipients of the MIT-Pillar AI Collective's seed grant for his work on the design of light-activated drugs
Fri, 06/09/2023
Rafa won the inaugural Common Ground Award for Excellence in Teaching, which is given by the MIT Schwarzman College of Computing to faculty who have made exceptional contributions to teaching...
Wed, 06/07/2023
Soojung was awarded a fellowship by the MIT-Takeda Program that will provide her support for the 2023-2024 academic year!
Wed, 05/24/2023
Group alum Daniel Schwalbe-Koda will join UCLA's Department of Materials Science and Engineering as an assistant professor in March 2024 after completing his current role as a Lawrence Fellow...
Mon, 04/24/2023
Congrats to Jackie for successfully defending her dissertation on atom by atom designs of catalysts for water splitting! We enjoyed a celebration with the Shao-Horn group afterwards.
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Thu, 04/06/2023
Huge congratulations to our first years Lauren Chua and Tatem Rios for their prestigious fellowship awards! Lauren has been awarded the DOE CSGF and Tatem was awarded NDSEG!
Sun, 03/12/2023
Group members successfully beat two escape rooms this weekend...Group 1 successfully got their hands on the diamond from the art gallery, while group 2 earned the ultimate girl scout badge to join...
Sat, 02/25/2023
Some of our group members braved the cold and enjoyed a winter hike at Middlesex Fells!
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Wed, 02/15/2023
With the Sloan Foundation's support, we'll combine ML and simulations to develop new sustainable catalysts.
Wed, 11/30/2022
Recent Ph.D. alum Daniel Schwalbe-Koda was selected for the Forbes 30 Under 30 list in the science category!
Mon, 11/28/2022
Congratulations to our very own Tatem Rios for being selected for The MIT School of Engineering Exemplary Mentoring Scholarship after being nominated by DMSE!
Mon, 11/28/2022
Rafa and Prof. Elsa Olivetti discuss their perspective on computational materials design, including our work on zeolites and sustainable concrete.
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Wed, 10/19/2022
MIT held its inaugural Open Data Prize competition this Fall, and Simon's GEOM dataset of molecular conformations (https://www.nature....
Thu, 09/15/2022
Johannes's recent work "From free-energy profiles to activation free energies" was chosen as an Editor's Pick in the Journal of Chemical Physics!...
Wed, 09/07/2022
As reported by the MIT News, our group is part of a team led by Prof. Pat Doyle in ChemE that was awarded an Abdul Latif Jameel Water and Food Systems Lab (J-WAFS) $150K Solutions grant for rapid...
Tue, 08/30/2022
Our group will collaborate with a team of scientists from the University of Chicago and Argonne National Laboratory to create “Model Gardens” that publish and curate AI models, link them with data...
Wed, 08/24/2022
An MIT News article featured on the MIT homepage at https://www.mit.edu/ (!) focused on Pablo's research on ML for battery materials and his leadership in DMSE...
Wed, 08/24/2022
Two MIT News articles on the same day for the RGB group! Daniel's work on zeolites (previously covered by the MIT Energy Futures magazine) appeared in the MIT News today.
Tue, 08/23/2022
Simon's work "Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential", recently published in Nature Communications, was...
Wed, 07/27/2022
Congrats to Wujie Wang on defending his PhD thesis on "Differentiable Multi-scale Molecular Modeling"! We wish him the best in his upcoming career at Generate Biomedicines.
Thu, 07/21/2022
An article in the MIT EI Energy Futures magazine covers Rafa and Daniel's work with collaborators on nanoporous materials for catalysis and separations.
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!
...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 ...
Mon, 08/16/2021
Our group was a recipient of a 2021 Machine Learning in the Chemical Sciences and Engineering Award...
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...