Research
I'm broadly interested in applying computational and machine learning techniques to physical systems. In the past I have worked with Density Functional Theory, Quantum Monte Carlo, Molecular Dynamics, and numerical methods. I am currently interested in leveraging modern machine learning methods such as graph neural networks, transformers, and neural operators for molecular and fluid simulations.
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Explain Like I'm Five: Using LLMs to Improve PDE Surrogate Models with Text
Cooper Lorsung, Amir Barati Farimani
In submission at International Conference on Learning Representations
project page
LLMs are used to improve Neural Operator performance by incorporating text data.
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Strategies for Pretraining Neural Operators
Anthony Zhou, Cooper Lorsung, AmirPouya Hemmasian, Amir Barati Farimani
Transactions on Machine Learning
project page
Various pretraining strategies are compared and benchmarked for PDE systems.
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PICL: Physics Informed Contrastive Learning for Partial Differential Equations
Cooper Lorsung, Amir Barati Farimani
In submission at APL Machine Learning
project page
Physics information is incorporated into similarity and distance functions for contrastive learning.
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Physics Informed Token Transformer
Cooper Lorsung, Zijie Li, Amir Barati Farimani
Machine Learning Science and Technology
project page
A novel equation embedding strategy paird with a novel transformer-based architecture allows any neural operator to become physics informed.
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Neural Network Predicts Ion Concentration Profiles under Nanoconfinement
Zhonglin Cao, Yuyang Wang, Cooper Lorsung, Amir Barati Farimani
The Journal of Chemical Physics
project page
A neural network-based method is developed to predict ion concentration in nanochannels.
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PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner, Shunyue Yuan, João N. B. Rodrigues, Cooper Lorsung, Kittithat Krongchon, Yueqing Chang, Yiqing Zhou, Brian Busemeyer, Kiel T. Williams, Alexander Muñoz, Chun Yu Chow, Lucas K. Wagner
The Journal of Chemical Physics
project page
PyQMC is a python package developed to perform Quantum Monte Carlo calculations in connection wiht PySCF.
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Mesh deep Q network: A deep reinforcement learning framework for improving meshes in computational fluid dynamics
Cooper Lorsung,
Amir Barati Farimani
AIP Advances
project page
We develop a general purpose framework for using Deep Reinforcement Learning to iteratively remove vertices from meshes in Computational Fluid Dynamics.
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AugLiChem: data augmentation library of chemical structures for machine learning
Rishikesh Magar, Yuyang Wang, Cooper Lorsung, Chen Liang, Hariharan Ramasubramanian, Peiyuan Li, Amir Barati Farimani
Machine Learning Science and Technology
project page
Auglichem is a data augmentation package for molecular and chemical systems.
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Learned Uncertainty-Aware (LUNA) Bases for Bayesian Regression using Multi-Headed Auxiliary Networks
Sujay Thakur, Cooper Lorsung, Yaniv Yacoby, Finale Doshi-Velez, Weiwei Pan
ICML 2020 Workshop on Uncertainty & Robustness in Deep Learning
arxiv
LUNA is an uncertainty quantification method specifically designed to model uncertainty in data-scarce regions.
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