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Welcome!

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Welcome to the Gomes Lab Research Blog! We are a research group in the University of Iowa Department of Chemical and Biochemical Engineering and we study problems in catalysis and energy materials using computational tools from theoretical chemistry and machine learning. We are hiring graduate students eagar to work in this area in the upcoming year, Fall 2021. Please see the Department of Chemical and Biochemical Engineering page for Prospective Graduate Students for more details on how to apply.

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portfolio

publications

Strategies for Pre-training Graph Neural Networks

Published in International Conference on Learning Representations, 2019

We investigate the effective use of pre-training strategies on graph datasets for molecular property prediction and protein function prediction.

Recommended citation: Weihau Hu, Bowen Liu, Joseph Gomes, Marinka Zitnik, Percy Liang, Vijay S. Pande, Jure Leskovec. "Strategies for Pre-training Graph Neural Networks." In International Conference on Learning Representations (2019). https://openreview.net/forum?id=HJlWWJSFDH

Classical quantum optimization with neural network quantum states

Published in 33rd Conference on Neural Information Processing Systems (NeurIPS), Workshop of Machine Learning and the Physical Sciences, 2019

We demonstrate the utility of a variational representation of quantum states based on artificial neural networks for performing quantum optimization.

Recommended citation: Joseph Gomes, Keri M. McKiernan, Peter Eastman, Vijay S. Pande. "Classical Quantum Optimization with Neural Network Quantum States". In Neural Information Processing Systems, Workshop on Machine Learning for Physical Sciences (2019). https://ml4physicalsciences.github.io/2019/files/NeurIPS_ML4PS_2019_144.pdf

Air-Stability and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu)’>

Published in Journal of the American Chemical Society, 2020

We investigate electrical transport properties of the M-HAB metal organic framework system (M = Co, Ni, Cu).

Recommended citation: Allison C. Hinckley, Jihye Park, Joseph Gomes, Evan Carlson, and Zhenan Bao. "Air-Stability and Carrier Type in Conductive M3(Hexaaminobenzene)2, (M = Co, Ni, Cu)". Journal of the American Chemical Society, 142 (25), 11123-11130 (2020). https://pubs.acs.org/doi/abs/10.1021/jacs.0c03500

talks

teaching

CBE:5120 Data Science in Chemical and Engineering Systems

Theory and application of numerical methods and data-driven algorithms towards understanding chemical processes; Scientific computing in the Python programming language; Numerical solutions to differential equations; Nonlinear and constrained optimization; data preprocessing and visualization; dimensionality reduction and clustering; supervised machine learning.

CBE:3105 Chemical Engineering Thermodynamics

Applications of thermodynamic principles to chemical and physical processes; prediction of material properties; phase and chemical equilibria applied to mixtures and reacting systems.