Group Members

Jump to staff, master and bachelor students, alumni, administrative support, lab visitors.


Javier Heras Domingo

Postdoc (2020-), <jherasdo(at)>

I completed my Ph.D’s degree in Theoretical Chemistry at the Universitat Autònoma de Barcelona (UAB). My work consisted in a comparison between RuO2 surfaces and nanoparticles in terms of their catalytic performance for the oxygen evolution reaction (OER) through computational techniques (DFT). I also worked on collaborations with Covalent Organic Frameworks (COF) and Iridium based Single-site Catalysts. Outside of work I enjoy spending time with friends, street photography, music, martial arts and traveling around the world.

Rajesh Raju

Fellow, Science and Research (2020-), <rajeshra(at)>

Rajesh jointed as Fellow, Science and Research in Ullisi’s group to work on Machine Learning approaches in Catalysis. He will be working on ARPA-E project on surface segregation. Prior to moving to CMU, he had held the positions as Assistant Research Scientist/Postdoc at Texas A&M University (College Station, TX and Qatar Campuses) and Visiting Scientist at University of Birmigham, UK.

Brandon Wood

Postdoc (2020-), <bwood(at)>

Brandon is a post-doc at NERSC working with the Ulissi group as part of the Perlmutter NESAP program.

Kevin Tran

PhD (2016-), <ktran(at)>

I create and use automated, active machine learning workflows to perform density functional theory (DFT) simulations. I then use these DFT simulations to screen for new catalysts for various applications, such as carbon dioxide reduction or hydrogen evolution. My goal is to discover catalysts that are active, efficient, selective, stable, and cheap so that we can ultimately enable large-scale production of solar fuels. More importantly, I enjoy being with family, playing with my baby nieces, cooking/eating, shooting pool, playing ultimate frisbee, doing yoga, rock climbing, and playing racquetball.

Aini (Pari) Palizhati

PhD (2017-), <apalizha(at)>

I completed my B.S. in Chemical Engineering at North Carolina State University (Go Pack!). When I was an undergraduate there, I was heavily involved in AIChE and conducted research in Dr. Chase Beisel’s lab for two years. In addition, I was also given opportunities to spend all my summers in the industry. All of these experiences provided me with the privilege to learn from many incredible mentors and inspired me to get into graduate school. CMU was the perfect next step for me (fun fact! My undergraduate academic advisor Dr. Lisa Bullard also graduated from here). Outside of school and research, I am part of the CMU Ballroom Dance Competition Team! It has become a great way for me to de-stress, learn something new, and meet some of the most interesting and unique people outside of my daily routine.

Junwoong (Jun) Yoon

PhD (2017-), <junwoony(at)>

My research focuses on deep learning and its applications in catalyst screening. I apply recent architectures of state-of-the-art Convolutional Neural Network (CNN) to predict catalyst properties. My goal is to design CNN architectures that can find better representations of atomic structures of materials to yield predictions with DFT-level accuracy. It will enable me to accelerate the catalyst screening process while minimizing the number of DFT calculations conducted. Further, it will also allow for the use of Deep Reinforcement Learning (DRL) for identifying metastable catalysts by providing accurate interatomic potentials for a given atomic configuration. In parallel, I always keep an eye out for (and sometimes buy) stocks for long-term investment. I am also interested in studying stock trading algorithms and strategies using machine learning.

Muhammed Shuaibi

PhD (2018-), <mshuaibi(at)>

My research focuses on graph neural networks and deep learning approaches to catalysis. I strive to develop models and frameworks capable of accelerating atomistic simulations by orders of magnitude while retaining ab-initio level accuracy. I work closely with collaborators at Facebook AI Research (FAIR) to build datasets and models to meet such goals. Additionally, I explore active learning techniques to tackle similar problems in the small-data regime. Outside of work I enjoy spending time with family and friends. I am extremely competitive when it comes to sports and board games – my favorites being volleyball and Catan. My wife and I love exploring cities, parks, and new food places.

Nicholas Tiwari

PhD (2019-), <ntiwari(at)>

I obtained my B.S. in Chemical Engineering from Rowan University in Southern New Jersey. I conducted research in the Mixing Group under the direction of Dr. Robert Hesketh, Dr. Arthur Etchells and Dr. John Thomas. Here, I used Computational Fluid Dynamics software (CFD) to simulate stirred-tank systems for industrial application. During my time at Rowan, I was afforded a variety of experiences and connections, both industrial and academic. Each experience helped to shape my own thoughts on my future and research, culminating in my decision to attend Carnegie Mellon University. Through my research, I hope to convey the wide-reaching impact of chemical engineering. Outside of my research, I enjoy almost any physical activity. I run, lift weights, square dance, and play a variety of sports including intramural frisbee, volleyball and flag football.

Kirby Broderick

PhD (2019-), <kbroderi(at)>

I graduated from Georgia Institute of Technology in May 2019 with a B.S. in Chemical and Biomolecular Engineering. As an undergrad, I analyzed highly multidimensional data and developed machine learning workflows for signal analysis in the Lu Fluidics Group. Undergraduate research afforded me the opportunity to work on fascinating problems alongside a lot of interesting people, leading me to join the Ulissi Group in late 2019. Here, I plan to develop new catalysts for hydrogen evolution and get better at tackling complex problems. Outside of research, I enjoy cooking, reading, and staying active.

Unnatti Sharma

PhD (2019-), <usharma(at)>

I completed my bachelor’s degree in Chemical Engineering from Indian Institute of Technology - Hyderabad (IITH). There I worked with Dr. Praveen Meduri on photocatalytic hydrogen evolution. My aim here was to find or create a material that could photocatalytically split water to generate hydrogenthat could be used as fuel. I also worked with Dr. Phanindra Jampana on Compressed Sensing and System Identification in order to better understand what went into the working of large-scale chemical processes. During my time as an undergraduate student I enjoyed being part of various cultural activities and taking up positions of responsibility in the student council. Here at CMU, as an international student, I discover wonderful new things every day; like cornbread and Halloween, and an amazing work environment. I enjoy reading fiction and fantasy novels, cooking and dancing. I love anime and dogs! My favourite way to procrastinate is playing cards or board games with my siblings.

Matt Adams

PhD (2019-), <madams2(at)>

I completed my bachelor’s degree in Chemical Engineering at the University of Tennessee, Knoxville. During my time as an undergrad there, I performed research which involved running both experimental reactions and density functional theory (DFT) simulations on intermetallic compounds to evaluate their performance in enabling CO2 reformation. As manually performing DFT simulations is far too slow for effective catalyst discovery, I became interested in learning and utilizing machine learning methods to accelerate the discovery process. My goal is to utilize my skills to discover new materials in order to create a more sustainable energy economy. In my free time, I enjoy cooking, biking, photography, and playing video games.

Xiaoyan Fu

Visiting PhD, <xfu1(at)>

Xiaoyan is a visiting PhD student from Jianping Xiao’s group at the Dalian Institute of Chemical Physics.I completed my bachelor’s and master’s at Tianjin University, majoring in chemical engineering. I work with Jianping and focus on catalysts performance prediction and catalysts design. Now I am a visitor and focus on adsorption energy prediction over zeolite.</i>

Masters and Bachelor Students

Saurabh Sivakumar

MS(2019-2020), <saurabhsiva(at)>

I completed my Bachelors in Chemical Engineering from the National Institute of Technology, Trichy, India. During the course of my program i performed research closely related to energy storage, the materials associated with them and reaction kinetics. Over the duration of my undergrad, I developed an interest in computational techniques in Chemical Engineering and accelarating them using machine learning. I am currently working on applying machine learning in analysing reaction kinetics.

Sudheesh Kumar Ethirajan

MS(2019-2020), <sethiraj(at)>

I’m a very enthusiastic, adaptive and fast-learning person with a broad research interest in the field of Chemical Engineering. I particularly enjoy collaborating with researchers to develop new skills and solve new challenges. I completed my Bachelors in Chemical Engineering (Honors) from the Indian Institute of Technology (ISM), Dhanbad, India. Additionally, I also undertook a secondary curriculum in the field of Computer Science and Engineering. During my stay at IIT (2014 -18), I extensively worked with Prof. Soubhik Kumar Bhaumik and Prof. Arunkumar Samanta in different projects. My research interests include Membrane Science, Polymers and Computational Engineering. My motivation for pursuing graduate studies at CMU stems from learning about the challenges of commercializing various technologies at the industrial scale. Upon graduation, I visualize myself as a pro-active researcher significantly contributing to society at large. In my free time, I enjoy cooking and watching movies. Swimming and Tennis are my two favorite sports. I also enjoy traveling a lot. As they say, ‘Man cannot discover new oceans unless he has the courage to lose sight of the shore.’- Andre Gide

Jingxuan Li

MS(2019-2020), <jingxual(at)>

I completed my bachelor’s degree in Chemical Engineering at East China University of Science and Technology, Shanghai, China. During my undergraduate study, I found myself passionate about computation and simulation fields of chemical engineering. I did one project that used matlab to identify the end point of biochemical reactions through images. My final project was to simulate and calculate heat transfer in the combustion chamber of a coke oven with CFD (Fluent) software.I am here to keep on developing my interests in the intersection of Chemical Engineering and Computer Science. My research focuses on analyzing compositions of wildfire smoke and predicting classifications of compounds that cannot be found in the library by using machine learning methods. Outside of school work, I will spend most of my time practicing playing the guitar or doing sports.

Arundhati Madabhushi

MS(2019-2020), <arundham(at)>

I completed my Bachelors in Chemical Engineering from Osmania University, Hyderabad, India. In my undergrad, as my senior year project, I had conducted research to find out the influence of various Process Conditions on the Crystallization of Sulfanilamide. One of my other projects was in the field of Fluid Mechanics where I found out the local solids concentration and Velocity profiles in an internally circulating fluidized bed using Optical Fiber probe. A field that always fascinated me but could not get to work hands on is the intersection of Computation and Chemical Engineering. At CMU, I am getting to work on that. My research revolves around predicting the composition of unknown compounds in wildfire smoke using Machine Learning techniques. I spend my free time either singing or playing Badminton.

Nianhan (Kaylee) Tian

UG,MS(-2020), <nianhant(at)>

I joined the Ulissi Lab being interested in utilizing Machine-learning approaches to accelerate materials discovery. My research builds on a dataset of adsorption energies to discover and predict new catalyst. I use variational autoencoders to learn efficient representations of catalyst surfaces and make more accurate predictions about target properties given structural information. My goal is to make more accurate predictions on catalysts’ performance than existing variational autoencoders, by reducing the mean absolute error. Outside of school, I am a member of CMU ChemE Car, a food lover and a passionate baker. I really enjoy spending time in the kitchen, creating and testing my own dessert recipes. Other than that, I’m obsessed with doing CrossFit and taking photos.

Rui Qi (Richie) Chen

UG(-2021), <ruiqic(at)>

I am an undergraduate student in Chemical Engineering at Carnegie Mellon University. In addition, I am also pursuing a minor in computer science. I joined Professor Ulissi’s Group because I was interested in using machine learning to do research in chemical engineering. Currently, I am working with Kevin on using machine learning to predict weather or not density functional theory calculations will fail prior to running them. Outside of school, I enjoy playing music and spending time with my friends.

Ketong Chen

UG(-2022), <ketongc(at)>

I am an upcoming sophomore in Chemical Engineering Department. I am passionate about my major, and currently trying to explore more about the numerous fields under chemical engineering. I appreciate the opportunity to join the Ulissi Lab and get some hands-on experience to combine machine learning and catalysis. Through this experience, I hope to do some useful calculations and help decide the ideal metal catalyst for future use. During my high school, I also had previous chemistry research experience on synthesis and characterization of ferrocene coumarin-chalcone hybrid. Beyond research, I joined CMU chemE car, and ARCC a cappella. Music is a necessity in my life. I love spending a sunny Sunday morning singing, playing musical instruments such as the piano, guitar, ukulele, drums, or just simply listening to music. I love expressing emotions through music. I enjoyed creating music with friends in my band as well in my high school, and really hope I can join a band here in CMU.


Seoin Back

Post-doc 2018-2020, now faculty at Sogang University in Korea.

Katsuyuki Tomita

Role: MS(2019),RA(2020)

Amish Chovatiya

Role: MS(2019),RA(2020)

Former visitors, BSc/ MSc students


Master students

Wen Zhong, MS, 2018

Zong Qian Yu, 2018

Tanmay Raj, 2019

Qingyang (Ernest) Zhang, 2019

Shiv Rekhi, 2019

Bachelor Students

Hyukjae Kwark, 2018