Global Forecasting Models (GFM) that are trained across a set of multiple time series have shown superior results in many forecasting competitions and real-world applications compared with univariate forecasting approaches. One aspect of the popularity of statistical forecasting models such as ETS and ARIMA is their relative simplicity and interpretability (in terms of relevant lags, trend, seasonality, and others), while GFMs typically lack interpretability, especially towards particular time series. This reduces the trust and confidence of the stakeholders when making decisions based on the forecasts without being able to understand the predictions. To mitigate this problem, in this work, we propose a novel local model-agnostic interpretability approach to explain the forecasts from GFMs. We train simpler univariate surrogate models that are considered interpretable (e.g., ETS) on the predictions of the GFM on samples within a neighbourhood that we obtain through bootstrapping or straightforwardly as the one-step-ahead global black-box model forecasts of the time series which needs to be explained. After, we evaluate the explanations for the forecasts of the global models in both qualitative and quantitative aspects such as accuracy, fidelity, stability and comprehensibility, and are able to show the benefits of our approach.
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ACM/IEEE第23屆模型驅動工程語言和系統國際會議，是模型驅動軟件和系統工程的首要會議系列，由ACM-SIGSOFT和IEEE-TCSE支持組織。自1998年以來，模型涵蓋了建模的各個方面，從語言和方法到工具和應用程序。模特的參加者來自不同的背景，包括研究人員、學者、工程師和工業專業人士。MODELS 2019是一個論壇，參與者可以圍繞建模和模型驅動的軟件和系統交流前沿研究成果和創新實踐經驗。今年的版本將為建模社區提供進一步推進建模基礎的機會，并在網絡物理系統、嵌入式系統、社會技術系統、云計算、大數據、機器學習、安全、開源等新興領域提出建模的創新應用以及可持續性。
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Landslides are notoriously difficult to predict. Deep neural networks (DNNs) models are more accurate than statistical models. However, they are uninterpretable, making it difficult to extract mechanistic information about landslide controls in the modeled region. We developed an explainable AI (XAI) model to assess landslide susceptibility that is computationally simple and features high accuracy. We validated it on three different regions of eastern Himalaya that are highly susceptible to landslides. SNNs are computationally much simpler than DNNs, yet achieve similar performance while offering insights regarding the relative importance of landslide control factors in each region. Our analysis highlighted the importance of: 1) the product of slope and precipitation rate and 2) topographic aspects that contribute to high susceptibility in landslide areas. These identified controls suggest that strong slope-climate couplings, along with microclimates, play more dominant roles in eastern Himalayan landslides. The model outperforms physically-based stability and statistical models.
The COVID-19 pandemic continues to have major impact to health and medical infrastructure, economy, and agriculture. Prominent computational and mathematical models have been unreliable due to the complexity of the spread of infections. Moreover, lack of data collection and reporting makes modelling attempts difficult and unreliable. Hence, we need to re-look at the situation with reliable data sources and innovative forecasting models. Deep learning models such as recurrent neural networks are well suited for modelling spatiotemporal sequences. In this paper, we apply recurrent neural networks such as long short term memory (LSTM), bidirectional LSTM, and encoder-decoder LSTM models for multi-step (short-term) COVID-19 infection forecasting. We select Indian states with COVID-19 hotpots and capture the first (2020) and second (2021) wave of infections and provide two months ahead forecast. Our model predicts that the likelihood of another wave of infections in October and November 2021 is low; however, the authorities need to be vigilant given emerging variants of the virus. The accuracy of the predictions motivate the application of the method in other countries and regions. Nevertheless, the challenges in modelling remain due to the reliability of data and difficulties in capturing factors such as population density, logistics, and social aspects such as culture and lifestyle.
Understanding the joint impact of vaccination and non-pharmaceutical interventions on COVID-19 development is important for making public health decisions that control the pandemic. Recently, we created a method in forecasting the daily number of confirmed cases of infectious diseases by combining a mechanistic ordinary differential equation (ODE) model for infectious classes and a generalized boosting machine learning model (GBM) for predicting how public health policies and mobility data affect the transmission rate in the ODE model [WWR+]. In this paper, we extend the method to the post-vaccination period, accordingly obtain a retrospective forecast of COVID-19 daily confirmed cases in the US, and identify the relative influence of the policies used as the predictor variables. In particular, our ODE model contains both partially and fully vaccinated compartments and accounts for the breakthrough cases, that is, vaccinated individuals can still get infected. Our results indicate that the inclusion of data on non-pharmaceutical interventions can significantly improve the accuracy of the predictions. With the use of policy data, the model predicts the number of daily infected cases up to 35 days in the future, with an average mean absolute percentage error of 34%, which is further improved to 21% if combined with human mobility data. Moreover, similar to the pre-vaccination study, the most influential predictor variable remains the policy of restrictions on gatherings. The modeling approach used in this work can help policymakers design control measures as variant strains threaten public health in the future.
Variance-based global sensitivity analysis (GSA) can provide a wealth of information when applied to complex models. A well-known Achilles' heel of this approach is its computational cost which often renders it unfeasible in practice. An appealing alternative is to analyze instead the sensitivity of a surrogate model with the goal of lowering computational costs while maintaining sufficient accuracy. Should a surrogate be "simple" enough to be amenable to the analytical calculations of its Sobol' indices, the cost of GSA is essentially reduced to the construction of the surrogate. We propose a new class of sparse weight Extreme Learning Machines (SW-ELMs) which, when considered as surrogates in the context of GSA, admit analytical formulas for their Sobol' indices and, unlike the standard ELMs, yield accurate approximations of these indices. The effectiveness of this approach is illustrated through both traditional benchmarks in the field and on a chemical reaction network.
Molecule optimization is a critical step in drug development to improve desired properties of drug candidates through chemical modification. We developed a novel deep generative model Modof over molecular graphs for molecule optimization. Modof modifies a given molecule through the prediction of a single site of disconnection at the molecule and the removal and/or addition of fragments at that site. A pipeline of multiple, identical Modof models is implemented into Modof-pipe to modify an input molecule at multiple disconnection sites. Here we show that Modof-pipe is able to retain major molecular scaffolds, allow controls over intermediate optimization steps and better constrain molecule similarities. Modof-pipe outperforms the state-of-the-art methods on benchmark datasets: without molecular similarity constraints, Modof-pipe achieves 81.2% improvement in octanol-water partition coefficient penalized by synthetic accessibility and ring size; and 51.2%, 25.6% and 9.2% improvement if the optimized molecules are at least 0.2, 0.4 and 0.6 similar to those before optimization, respectively. Modof-pipe is further enhanced into Modof-pipem to allow modifying one molecule to multiple optimized ones. Modof-pipem achieves additional performance improvement as at least 17.8% better than Modof-pipe.
Loss of Signal (LOS) represents a significant cost for operators of optical networks. By studying large sets of real-world Performance Monitoring (PM) data collected from six international optical networks, we find that it is possible to forecast LOS events with good precision 1-7 days before they occur, albeit at relatively low recall, with supervised machine learning (ML). Our study covers twelve facility types, including 100G lines and ETH10G clients. We show that the precision for a given network improves when training on multiple networks simultaneously relative to training on an individual network. Furthermore, we show that it is possible to forecast LOS from all facility types and all networks with a single model, whereas fine-tuning for a particular facility or network only brings modest improvements. Hence our ML models remain effective for optical networks previously unknown to the model, which makes them usable for commercial applications.
Spatio-temporal forecasting has numerous applications in analyzing wireless, traffic, and financial networks. Many classical statistical models often fall short in handling the complexity and high non-linearity present in time-series data. Recent advances in deep learning allow for better modelling of spatial and temporal dependencies. While most of these models focus on obtaining accurate point forecasts, they do not characterize the prediction uncertainty. In this work, we consider the time-series data as a random realization from a nonlinear state-space model and target Bayesian inference of the hidden states for probabilistic forecasting. We use particle flow as the tool for approximating the posterior distribution of the states, as it is shown to be highly effective in complex, high-dimensional settings. Thorough experimentation on several real world time-series datasets demonstrates that our approach provides better characterization of uncertainty while maintaining comparable accuracy to the state-of-the art point forecasting methods.
Link prediction on knowledge graphs (KGs) is a key research topic. Previous work mainly focused on binary relations, paying less attention to higher-arity relations although they are ubiquitous in real-world KGs. This paper considers link prediction upon n-ary relational facts and proposes a graph-based approach to this task. The key to our approach is to represent the n-ary structure of a fact as a small heterogeneous graph, and model this graph with edge-biased fully-connected attention. The fully-connected attention captures universal inter-vertex interactions, while with edge-aware attentive biases to particularly encode the graph structure and its heterogeneity. In this fashion, our approach fully models global and local dependencies in each n-ary fact, and hence can more effectively capture associations therein. Extensive evaluation verifies the effectiveness and superiority of our approach. It performs substantially and consistently better than current state-of-the-art across a variety of n-ary relational benchmarks. Our code is publicly available.
Multivariate time series forecasting is extensively studied throughout the years with ubiquitous applications in areas such as finance, traffic, environment, etc. Still, concerns have been raised on traditional methods for incapable of modeling complex patterns or dependencies lying in real word data. To address such concerns, various deep learning models, mainly Recurrent Neural Network (RNN) based methods, are proposed. Nevertheless, capturing extremely long-term patterns while effectively incorporating information from other variables remains a challenge for time-series forecasting. Furthermore, lack-of-explainability remains one serious drawback for deep neural network models. Inspired by Memory Network proposed for solving the question-answering task, we propose a deep learning based model named Memory Time-series network (MTNet) for time series forecasting. MTNet consists of a large memory component, three separate encoders, and an autoregressive component to train jointly. Additionally, the attention mechanism designed enable MTNet to be highly interpretable. We can easily tell which part of the historic data is referenced the most.
Active learning has long been a topic of study in machine learning. However, as increasingly complex and opaque models have become standard practice, the process of active learning, too, has become more opaque. There has been little investigation into interpreting what specific trends and patterns an active learning strategy may be exploring. This work expands on the Local Interpretable Model-agnostic Explanations framework (LIME) to provide explanations for active learning recommendations. We demonstrate how LIME can be used to generate locally faithful explanations for an active learning strategy, and how these explanations can be used to understand how different models and datasets explore a problem space over time. In order to quantify the per-subgroup differences in how an active learning strategy queries spatial regions, we introduce a notion of uncertainty bias (based on disparate impact) to measure the discrepancy in the confidence for a model's predictions between one subgroup and another. Using the uncertainty bias measure, we show that our query explanations accurately reflect the subgroup focus of the active learning queries, allowing for an interpretable explanation of what is being learned as points with similar sources of uncertainty have their uncertainty bias resolved. We demonstrate that this technique can be applied to track uncertainty bias over user-defined clusters or automatically generated clusters based on the source of uncertainty.
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