About Me

I am a 3rd-year PhD student at the Chemical Engineering department at Carnegie Mellon University. I am co-advised by Professors John Kitchin and Andrew Gellman. My research lies at the intersection between Density Functional Theory (DFT) and Machine Learning for heterogeneous catalysis and materials in general. In my PhD work, I collaborate with experimental research groups in the Chemical Engineering and Material Science Departments. I also collaborate with the Facebook AI Research Chemistry (FAIR-Chem) team.

Research Contributions

Investigating the error imbalance of large-scale machine learning potentials in catalysis [Royal Society of Chemistry]
I investigated the effect of Density Functional Theory (DFT) data consistency on the errors of large-scale machine learning potentials. I showed that the Machine learning potentials are not affected by the convergence of the DFT calculations with respect to the DFT settings. I find that an abnormal behavior during a DFT calculation causes inconsistency in the referencing scheme and that removing the systems with this behavior reduces the machine learning errors by ~35%. I learned valuable insights about generating DFT datasets and training large-scale machine learning potentials.

Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces [American Chemical Society]
I built machine learning models to fit the experimental data collected by our collaborators and used these models to draw insights about the structure sensitivity of the kinetics and design future experiments.

Industrial Experience

Iambic Therapeutics (Jan 2022 – July 2022):
I interned in a machine learning for drug discovery startup, Iambic Therapeutics, as a machine learning engineer. I worked on optimizing pretraining and downstream models used for screening by the chemistry and biology teams. I implemented new model architectures from the literature and evaluated them based on the company’s internal benchmarks. I learned about the work environment in a startup and improved my ability to communicate and collaborate with experimental collaborators
LafargeHolcim (Summer 2019):
I interned with a construction materials company, LafargeHolcim, as a process engineer. I worked on designing a waste heat recovery system for the plant that could theoretically reduce the energy need of the plant by 3%. I also learned about the roles taken by process engineers and the decisions they make to ensure the safe operation of an industrial plant.

Extracurricular Activities

Aside from academics, I am an education chair on the board of the Muslim Student Association (MSA) at Carnegie Mellon University. During my undergrad, I was one of the founders of a startup for using a novel membrane filtration technology to provide clean water for people living in Pakistan. My team was selected to represent the US National Academy of Engineering in the Global Grand Challenge Summit in London in September 2019. Using the funds we raised, We installed 10 water projects that will provide free clean water for over 2,000 people living in the remotest villages in Pakistan over the next 10-15 years. These activities improved my leadership, communication, and business skills.

Recent News

• September 24: I successfully passed my PhD Proposal!
• August 24: My two papers got accepted!
• August 23: I successfully passed my PhD Qualification Exam!