News

Avni was featured in the MIT news about her research in developing sustainable materials and improving the graduate experience in DMSE.

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).

Congrats to Jiayu for being a recipient of this year’s IUPAC-Zhejiang NHU International Award for Advancements in Green Chemistry for Young Chemists!

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

Soojung was awarded a fellowship by the MIT-Takeda Program that will provide her support for the 2023-2024 academic year!

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 classes with substantial computing content!

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 Postdoctoral Researcher at the Lawrence Livermore National Laboratory (LLNL).

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!

With the Sloan Foundation’s support, we’ll combine ML and simulations to develop new sustainable catalysts.

Rafa and Prof. Elsa Olivetti discuss their perspective on computational materials design, including our work on zeolites and sustainable concrete. https://dmse.mit.edu/news/2022/elsa-olivetti-and-rafael-gomez-bombarelli-develop-new-recipes-new-materials

Congratulations to our very own Tatem Rios for being selected for The MIT School of Engineering Exemplary Mentoring Scholarship after being nominated by DMSE!

Recent Ph.D. alum Daniel Schwalbe-Koda was selected for the Forbes 30 Under 30 list in the science category!

MIT held its inaugural Open Data Prize competition this Fall, and Simon’s GEOM dataset of molecular conformations (https://www.nature.com/articles/s41597-022-01288-4) was chosen as an honorable mention among 70+ nominations across MIT.

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 and computing resources, and make it simple for users to test and deploy these…

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.

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!

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 removal of micropollutants from water.

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 the subject of an article by the MIT DMSE News!

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.

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 with mentoring prospective and new students.

An article in the MIT EI Energy Futures magazine covers Rafa and Daniel’s work with collaborators on nanoporous materials for catalysis and separations.

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

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 bioengineering.

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

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!

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 between simulation and modeling.

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 Spain and Sweden was published today in Science!

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!

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

Rafa discussed our collaboration with the Olivetti group on zeolites

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

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 molecules and materials like finding a “needle in a haystack”

Daniel and Aik Rui’s paper on “Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks” was published in Nature Communications and featured in MIT News!

Our group was awarded compute time at the NASA Advanced Supercomputing facility, and NASA subsequently featured Simon’s work on creating the GEOM dataset for studying drug repurposing for COVID-19 with conformer ensembles! https://www.nas.nasa.gov/SC20/demos/demo30.html

Our group was a recipient of a 2021 Machine Learning in the Chemical Sciences and Engineering Award from The Camille and Henry Dreyfus Foundation!  https://dmse.mit.edu/news/2021/dreyfus-machine-learning-chemical-sciences-engineering-award

Our work, in collaboration with Pentelute Lab, on predicting nuclear-targeting mini proteins for gene therapy delivery was published in Nature Chemistry (link). The research was also featued on MIT News (article).

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 panel of teaching experts!

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

Somesh received Special Mention in the Geometric Topology and Representation Learning (GTRL) Computational Geometry & Topology Challenge at ICLR 2021 for his work on “Repurposing peptide inhibitors for SARS-Cov-2 spike protein using models trained on topological features”!

Somesh presented his work with Joyce on “Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning” at ICLR 2021! https://openreview.net/forum?id=CIV88aSy8m8

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

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

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 Catalysts with Generative Models and DFT” as part of the U.S. Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR)…

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

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 (SCGSR) program! https://science.osti.gov/-/media/wdts/scgsr/pdf/2019-Solicitation-1-SCGSR-Awards-Management-Public-Announcement.pdf?la=en&hash=F0D2883FCC7FA904438DFF2BD222F4D37202AD40

Pablo Leon was awarded the National Defense Science and Engineering Graduate (NDSEG) Fellowship by the Department of Defense to provide funding for the next three years! https://ndseg.sysplus.com/NDSEG/Awardees/FY2020

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 now published. There is an acompanying repo for anyone interested in playing with the toolset.

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, crystallography and extensive literature search to quantify, explain and predict phase transformations in zeolites. Check the full article on: https://www.nature.com/articles/s41563-019-0486-1 Our work also features…

Daniel has recently posted a preprint for his upcoming book chapter “Generative Models for Automatic Chemical Design” where he reviews some classics and dives deep into the recent applications of neural networks to the inverse design problem.

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 https://arxiv.org/abs/1812.02685 for some preliminary results in the area.

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 partners at Google! https://research.google/outreach/past-programs/faculty-research-awards/?category=2018

Congratulations to James on being awarded a National Defense Science and Engineering Graduate fellowship! With this support he can continue to do great work on dimensionality reduction in materials problems.

Some of the science from the last year is now seeing the light of day. In a recent pre-print, we explore the fundamental limits of chemical stability in quinone redox molecules. As we search for affordable, high-charge density, high reduction potential molecules, we find that quinones…

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

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 processes. These tools will allow theoretical chemists to explore reaction energies and rates faster and more accurately, and…

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 – imagine if we did experiments! Stay tuned…