The Gomes Lab

The Gomes Lab

A Computational Chemistry Research Group

Publications

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

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

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