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1. Quadratic metric elicitation for fairness and beyond

   Hiranandani, Gaurush; Mathur, Jatin; Narasimhan, Harikrishna; Koyejo, Oluwasanmi (January 2022, Proceedings of Machine Learning Research)

   Cussens, James; Zhang, Kun (Ed.)

   Metric elicitation is a recent framework for eliciting classification performance metrics that best reflect implicit user preferences based on the task and context. However, available elicitation strategies have been limited to linear (or quasi-linear) functions of predictive rates, which can be practically restrictive for many applications including fairness. This paper develops a strategy for eliciting more flexible multiclass metrics defined by quadratic functions of rates, designed to reflect human preferences better. We show its application in eliciting quadratic violation-based group-fair metrics. Our strategy requires only relative preference feedback, is robust to noise, and achieves near-optimal query complexity. We further extend this strategy to eliciting polynomial metrics – thus broadening the use cases for metric elicitation. 

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2. Wasserstein Distributionally Robust Inverse Multiobjective Optimization

   Dong, Chaosheng; Zeng, Bo (February 2021, The Thirty-Fifth AAAI Conference on Artificial Intelligence (AAAI-21))

   null (Ed.)

   Inverse multiobjective optimization provides a general framework for the unsupervised learning task of inferring parameters of a multiobjective decision making problem (DMP), based on a set of observed decisions from the human expert. However, the performance of this framework relies critically on the availability of an accurate DMP, sufficient decisions of high quality, and a parameter space that contains enough information about the DMP. To hedge against the uncertainties in the hypothetical DMP, the data, and the parameter space, we investigate in this paper the distributionally robust approach for inverse multiobjective optimization. Specifically, we leverage the Wasserstein metric to construct a ball centered at the empirical distribution of these decisions. We then formulate a Wasserstein distributionally robust inverse multiobjective optimization problem (WRO-IMOP) that minimizes a worst-case expected loss function, where the worst case is taken over all distributions in the Wasserstein ball. We show that the excess risk of the WRO-IMOP estimator has a sub-linear convergence rate. Furthermore, we propose the semi-infinite reformulations of the WRO-IMOP and develop a cutting-plane algorithm that converges to an approximate solution in finite iterations. Finally, we demonstrate the effectiveness of our method on both a synthetic multiobjective quadratic program and a real world portfolio optimization problem. 

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3. Wasserstein Distributionally Robust Inverse Multiobjective Optimization

   Dong, Chaosheng; Zeng, Bo (February 2021, the AAAI Conference on Artificial Intelligence)

   null (Ed.)

   Inverse multiobjective optimization provides a general framework for the unsupervised learning task of inferring parameters of a multiobjective decision making problem (DMP), based on a set of observed decisions from the human expert. However, the performance of this framework relies critically on the availability of an accurate DMP, sufficient decisions of high quality, and a parameter space that contains enough information about the DMP. To hedge against the uncertainties in the hypothetical DMP, the data, and the parameter space, we investigate in this paper the distributionally robust approach for inverse multiobjective optimization. Specifically, we leverage the Wasserstein metric to construct a ball centered at the empirical distribution of these decisions. We then formulate a Wasserstein distributionally robust inverse multiobjective optimization problem (WRO-IMOP) that minimizes a worst-case expected loss function, where the worst case is taken over all distributions in the Wasserstein ball. We show that the excess risk of the WRO-IMOP estimator has a sub-linear convergence rate. Furthermore, we propose the semi-infinite reformulations of the WRO-IMOP and develop a cutting-plane algorithm that converges to an approximate solution in finite iterations. Finally, we demonstrate the effectiveness of our method on both a synthetic multiobjective quadratic program and a real world portfolio optimization problem. 

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4. Graph neural network based coarse-grained mapping prediction

   https://doi.org/10.1039/d0sc02458a  

   Li, Zhiheng; Wellawatte, Geemi P.; Chakraborty, Maghesree; Gandhi, Heta A.; Xu, Chenliang; White, Andrew D. (September 2020, Chemical Science)

   null (Ed.)

   The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this choice and there is a need for theory. The current state-of-the art method is mapping operators manually selected by experts. In this work, we demonstrate an automated approach by viewing this problem as supervised learning where we seek to reproduce the mapping operators produced by experts. We present a graph neural network based CG mapping predictor called Deep Supervised Graph Partitioning Model (DSGPM) that treats mapping operators as a graph segmentation problem. DSGPM is trained on a novel dataset, Human-annotated Mappings (HAM), consisting of 1180 molecules with expert annotated mapping operators. HAM can be used to facilitate further research in this area. Our model uses a novel metric learning objective to produce high-quality atomic features that are used in spectral clustering. The results show that the DSGPM outperforms state-of-the-art methods in the field of graph segmentation. Finally, we find that predicted CG mapping operators indeed result in good CG MD models when used in simulation. 

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5. Gravity Spy: lessons learned and a path forward

   https://doi.org/10.1140/epjp/s13360-023-04795-4  

   Zevin, Michael; Jackson, Corey_B; Doctor, Zoheyr; Wu, Yunan; Østerlund, Carsten; Johnson, L_Clifton; Berry, Christopher_P_L; Crowston, Kevin; Coughlin, Scott_B; Kalogera, Vicky; et al (January 2024, The European Physical Journal Plus)

   Abstract The Gravity Spy project aims to uncover the origins of glitches, transient bursts of noise that hamper analysis of gravitational-wave data. By using both the work of citizen-science volunteers and machine learning algorithms, the Gravity Spy project enables reliable classification of glitches. Citizen science and machine learning are intrinsically coupled within the Gravity Spy framework, with machine learning classifications providing a rapid first-pass classification of the dataset and enabling tiered volunteer training, and volunteer-based classifications verifying the machine classifications, bolstering the machine learning training set and identifying new morphological classes of glitches. These classifications are now routinely used in studies characterizing the performance of the LIGO gravitational-wave detectors. Providing the volunteers with a training framework that teaches them to classify a wide range of glitches, as well as additional tools to aid their investigations of interesting glitches, empowers them to make discoveries of new classes of glitches. This demonstrates that, when giving suitable support, volunteers can go beyond simple classification tasks to identify new features in data at a level comparable to domain experts. The Gravity Spy project is now providing volunteers with more complicated data that includes auxiliary monitors of the detector to identify the root cause of glitches. 

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