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  • Avni featured in MIT news

    September 22, 2023

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


  • RGB group’s work mentioned in MIT News article on Global Seed Funds

    September 7, 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).


  • Simon defended his PhD thesis

    August 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 defense and celebration.


  • Jiayu wins IUPAC young chemist award

    September 5, 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!


  • Simon receives MIT-Pillar AI Collective’s seed grant

    June 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


  • Soojung wins Takeda fellowship

    June 7, 2023

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


  • Rafa wins teaching award

    June 9, 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 classes with substantial computing content!


  • Daniel will join UCLA faculty

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


  • Jackie defended her PhD thesis

    April 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.


  • Lauren and Tatem awarded DOE CSGF and NDSEG fellowships

    April 6, 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!


  • Escape rooms can’t stump RGB group

    March 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 the secret society!


  • RGB group takes up winter hiking

    February 25, 2023

    Some of our group members braved the cold and enjoyed a winter hike at Middlesex Fells!


  • Rafa awarded Sloan Research Fellowship in chemistry

    February 15, 2023

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


  • Rafa’s work with Elsa Olivetti covered by MIT Spectrum, highlighted in DMSE News and MIT News

    November 28, 2022

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


  • Tatem selected for Exemplary Mentoring Scholarship

    November 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!


  • Daniel selected for Forbes 30 Under 30

    November 30, 2022

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


  • Simon’s GEOM dataset chosen as an honorable mention for MIT Open Data Prize

    October 19, 2022

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


  • RGB group part of team awarded $3.5M NSF grant to develop AI model “gardens”

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


  • Wujie defended his PhD thesis

    July 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.


  • Johannes’s work chosen as Editor’s Pick in JCP

    September 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!


  • RGB group part of team awarded J-WAFS grant for rapid removal of micropollutants from water

    September 7, 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 removal of micropollutants from water.


  • Simon’s photoswitches work covered by DMSE news

    August 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 the subject of an article by the MIT DMSE News!


  • Zeolite work covered by MIT News

    August 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.


  • MIT News features Pablo’s research and contributions to DMSE

    August 24, 2022

    An MIT News article featured on the MIT homepage at https://www-mit-edu.ezproxy.canberra.edu.au/ (!) focused on Pablo’s research on ML for battery materials and his leadership in DMSE with mentoring prospective and new students.


  • Zeolite work covered by MIT Energy Initiative Energy Futures magazine

    July 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.


  • RGB group takes on Boston Calling music festival

    May 29, 2022

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


  • Avni, Joyce, and Omar awarded NSF/NDSEG fellowships

    April 4, 2022

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


  • Jessica named a Knight-Hennessy Scholar and featured in MIT News

    May 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 bioengineering.


  • Pablo won 2nd place at MIT Polymer Day

    April 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 poster competition.


  • Daniel defended his PhD thesis

    April 19, 2022

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


  • Somesh defended his PhD thesis

    April 8, 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!


  • Review of our group’s work published in Accounts of Materials Research

    February 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!


  • Rafa appears as guest on TWIML AI Podcast

    February 7, 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 between simulation and modeling.


  • RGB group expands into new office

    February 1, 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.


  • Daniel’s paper published in Science

    September 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 Spain and Sweden was published today in Science!


  • Rafa awarded Jeffrey Cheah Chair

    July 1, 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!


  • Funding from MIT-IBM Watson AI Lab to fight COVID-19

    May 19, 2020

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


  • Rafa speaks at MIT Materials Day Symposium, covered by MIT News

    November 5, 2019

    Rafa discussed our collaboration with the Olivetti group on zeolites


  • UROP student Alexandra Dima featured in MIT News

    February 21, 2019

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


  • Rafa speaks at ILP R&D Conference, covered by MIT News

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


  • Daniel and Aik Rui’s work published in Nature Communications and featured in MIT News

    September 1, 2021

    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!


  • Simon’s work featured by NASA

    November 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 dataset for studying drug repurposing for COVID-19 with conformer ensembles! https://www.nas.nasa.gov/SC20/demos/demo30.html


  • RGB group awarded funding by Dreyfus Foundation

    August 16, 2021

    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.ezproxy.canberra.edu.au/news/2021/dreyfus-machine-learning-chemical-sciences-engineering-award


  • Somesh’s work published in Nature Chemistry, and featured in MIT News

    August 10, 2021

    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 wins MIT ChemE Teach-Off Competition

    April 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 panel of teaching experts!


  • RGB group sailing on the Charles River

    June 24, 2021

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


  • RGB group dinner

    June 3, 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 of the COVID-19 pandemic.


  • Somesh’s work accepted at ICML 2021

    June 17, 2021

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


  • Somesh received Special Mention in GTRL Challenge at ICLR

    May 12, 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 gave a workshop presentation at ICLR

    April 15, 2021

    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 wins Takeda fellowship

    June 24, 2021

    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 MIT Polymer Day poster finalists

    April 28, 2021

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


  • RGB group awarded ALCF computing time

    July 1, 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 Catalysts with Generative Models and DFT” as part of the U.S. Department of Energy’s (DOE) Advanced Scientific Computing Research (ASCR)…


  • Kevin receives NSF Graduate Research Fellowship

    March 23, 2021

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


  • Jaclyn receives DOE SCGSR award to go to SLAC

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


  • Pablo receives NDSEG fellowship

    April 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 next three years! https://ndseg.sysplus.com/NDSEG/Awardees/FY2020


  • Wujie’s paper on Coarse-Graining Autoencoders published at NPJ Computational Materials

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


  • Our article on zeolites is published in Nature Materials and features at MIT News!

    October 7, 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, crystallography and extensive literature search to quantify, explain and predict phase transformations in zeolites. Check the full article on: https://www-nature-com.ezproxy.canberra.edu.au/articles/s41563-019-0486-1 Our work also features…


  • Book chapter preprint

    July 10, 2019

    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.


  • MIT news features our recently awarded MITEI Seed Fund for zeolite research

    July 1, 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 https://arxiv.org/abs/1812.02685 for some preliminary results in the area.


  • New office furniture

    June 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 ergonomic feeling.


  • Google Faculty Research Award

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


  • James was awarded a NDSEG fellowship

    April 24, 2019

    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.


  • New paper out: quinone stability

    August 23, 2018

    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…


  • Opinion piece

    June 23, 2018

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


  • MIT Energy Initiative award featured in MIT News

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


  • Web’s up!

    January 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 – imagine if we did experiments! Stay tuned…