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Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry

Sep 30, 2020
Gaurav Vishwakarma, Aditya Sonpal, Johannes Hachmann

This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived models, and the uncertainty quantification of predictions made by them. They are often overlooked or underappreciated topics as chemists typically only have limited training in statistics. Aside from helping to assess the quality, reliability, and applicability of a given model, these metrics are also key to comparing the performance of different models and thus for developing guidelines and best practices for the successful application of machine learning in chemistry.

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A blindspot of AI ethics: anti-fragility in statistical prediction

Jun 21, 2020
Michele Loi, Lonneke van der Plas

With this paper, we aim to put an issue on the agenda of AI ethics that in our view is overlooked in the current discourse. The current discussions are dominated by topics suchas trustworthiness and bias, whereas the issue we like to focuson is counter to the debate on trustworthiness. We fear that the overuse of currently dominant AI systems that are driven by short-term objectives and optimized for avoiding error leads to a society that loses its diversity and flexibility needed for true progress. We couch our concerns in the discourse around the term anti-fragility and show with some examples what threats current methods used for decision making pose for society.

* 7th Swiss Conference on Data Science (accepted as Panel) 

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Leveraging Vision Reconstruction Pipelines for Satellite Imagery

Oct 16, 2019
Kai Zhang, Jin Sun, Noah Snavely

Reconstructing 3D geometry from satellite imagery is an important topic of research. However, disparities exist between how this 3D reconstruction problem is handled in the remote sensing context and how multi-view reconstruction pipelines have been developed in the computer vision community. In this paper, we explore whether state-of-the-art reconstruction pipelines from the vision community can be applied to the satellite imagery. Along the way, we address several challenges adapting vision-based structure from motion and multi-view stereo methods. We show that vision pipelines can offer competitive speed and accuracy in the satellite context.

* Project Page: 

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Visualizing Trends of Key Roles in News Articles

Sep 12, 2019
Chen Xia, Haoxiang Zhang, Jacob Moghtader, Allen Wu, Kai-Wei Chang

There are tons of news articles generated every day reflecting the activities of key roles such as people, organizations and political parties. Analyzing these key roles allows us to understand the trends in news. In this paper, we present a demonstration system that visualizes the trend of key roles in news articles based on natural language processing techniques. Specifically, we apply a semantic role labeler and the dynamic word embedding technique to understand relationships between key roles in the news across different time periods and visualize the trends of key role and news topics change over time.

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Confidence intervals for class prevalences under prior probability shift

Jun 14, 2019
Dirk Tasche

Point estimation of class prevalences in the presence of data set shift has been a popular research topic for more than two decades. Less attention has been paid to the construction of confidence and prediction intervals for estimates of class prevalences. One little considered question is whether or not it is necessary for practical purposes to distinguish confidence and prediction intervals. Another question so far not yet conclusively answered is whether or not the discriminatory power of the classifier or score at the basis of an estimation method matters for the accuracy of the estimates of the class prevalences. This paper presents a simulation study aimed at shedding some light on these and other related questions.

* 28 pages, 1 figure, 5 tables 

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Risks from Learned Optimization in Advanced Machine Learning Systems

Jun 11, 2019
Evan Hubinger, Chris van Merwijk, Vladimir Mikulik, Joar Skalse, Scott Garrabrant

We analyze the type of learned optimization that occurs when a learned model (such as a neural network) is itself an optimizer - a situation we refer to as mesa-optimization, a neologism we introduce in this paper. We believe that the possibility of mesa-optimization raises two important questions for the safety and transparency of advanced machine learning systems. First, under what circumstances will learned models be optimizers, including when they should not be? Second, when a learned model is an optimizer, what will its objective be - how will it differ from the loss function it was trained under - and how can it be aligned? In this paper, we provide an in-depth analysis of these two primary questions and provide an overview of topics for future research.

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Probabilistic Tools for the Analysis of Randomized Optimization Heuristics

Jun 14, 2018
Benjamin Doerr

This chapter collects several probabilistic tools that proved to be useful in the analysis of randomized search heuristics. This includes classic material like Markov, Chebyshev and Chernoff inequalities, but also lesser known topics like stochastic domination and coupling or Chernoff bounds for geometrically distributed random variables and for negatively correlated random variables. Most of the results presented here have appeared previously, some, however, only in recent conference publications. While the focus is on collecting tools for the analysis of randomized search heuristics, many of these may be useful as well in the analysis of classic randomized algorithms or discrete random structures.

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