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We apply machine learning methods to predict chemical hazards focusing on fish acute toxicity across taxa. We analyze the relevance of taxonomy and experimental setup, and show that taking them into account can lead to considerable improvements in the classification performance. We quantify the gain obtained by introducing the taxonomic and experimental information, compared to classifying based on chemical information alone. We use our approach with standard machine learning models (K-nearest neighbors, random forests and deep neural networks), as well as the recently proposed Read-Across Structure Activity Relationship (RASAR) models, which were very successful in predicting chemical hazards to mammals based on chemical similarity. We are able to obtain accuracies of over 0.93 on datasets where, due to noise in the data, the maximum achievable accuracy is expected to be below 0.95, which results in an effective accuracy of 0.98. The best performances are obtained by random forests and RASAR models. We analyze metrics to compare our results with animal test reproducibility, and despite most of our models 'outperform animal test reproducibility' as measured through recently proposed metrics, we show that the comparison between machine learning performance and animal test reproducibility should be addressed with particular care. While we focus on fish mortality, our approach, provided that the right data is available, is valid for any combination of chemicals, effects and taxa.

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機器學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)(Machine Learning)是一個研(yan)究計算學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)方(fang)法的(de)(de)(de)國際論壇。該雜志發表文(wen)(wen)(wen)章,報(bao)告(gao)廣泛的(de)(de)(de)學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)方(fang)法應(ying)用于各種學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)問題(ti)的(de)(de)(de)實(shi)質性結果。該雜志的(de)(de)(de)特色論文(wen)(wen)(wen)描述研(yan)究的(de)(de)(de)問題(ti)和(he)(he)方(fang)法,應(ying)用研(yan)究和(he)(he)研(yan)究方(fang)法的(de)(de)(de)問題(ti)。有關(guan)學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)問題(ti)或(huo)方(fang)法的(de)(de)(de)論文(wen)(wen)(wen)通過實(shi)證(zheng)研(yan)究、理論分析(xi)或(huo)與心理現象的(de)(de)(de)比(bi)較提供(gong)了(le)(le)(le)堅實(shi)的(de)(de)(de)支(zhi)持。應(ying)用論文(wen)(wen)(wen)展示了(le)(le)(le)如何應(ying)用學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)方(fang)法來解決重要的(de)(de)(de)應(ying)用問題(ti)。研(yan)究方(fang)法論文(wen)(wen)(wen)改進了(le)(le)(le)機器學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)的(de)(de)(de)研(yan)究方(fang)法。所有的(de)(de)(de)論文(wen)(wen)(wen)都以其他研(yan)究人員可以驗證(zheng)或(huo)復制的(de)(de)(de)方(fang)式描述了(le)(le)(le)支(zhi)持證(zheng)據。論文(wen)(wen)(wen)還(huan)詳細說明(ming)了(le)(le)(le)學(xue)(xue)(xue)(xue)習(xi)(xi)(xi)(xi)的(de)(de)(de)組成部分,并討論了(le)(le)(le)關(guan)于知識表示和(he)(he)性能任務(wu)的(de)(de)(de)假設(she)。 官網地址:

Automated persuasion systems (APS) aim to persuade a user to believe something by entering into a dialogue in which arguments and counterarguments are exchanged. To maximize the probability that an APS is successful in persuading a user, it can identify a global policy that will allow it to select the best arguments it presents at each stage of the dialogue whatever arguments the user presents. However, in real applications, such as for healthcare, it is unlikely the utility of the outcome of the dialogue will be the same, or the exact opposite, for the APS and user. In order to deal with this situation, games in extended form have been harnessed for argumentation in Bi-party Decision Theory. This opens new problems that we address in this paper: (1) How can we use Machine Learning (ML) methods to predict utility functions for different subpopulations of users? and (2) How can we identify for a new user the best utility function from amongst those that we have learned? To this extent, we develop two ML methods, EAI and EDS, that leverage information coming from the users to predict their utilities. EAI is restricted to a fixed amount of information, whereas EDS can choose the information that best detects the subpopulations of a user. We evaluate EAI and EDS in a simulation setting and in a realistic case study concerning healthy eating habits. Results are promising in both cases, but EDS is more effective at predicting useful utility functions.

In this paper we consider how to evaluate survival distribution predictions with measures of discrimination. This is a non-trivial problem as discrimination measures are the most commonly used in survival analysis and yet there is no clear method to derive a risk prediction from a distribution prediction. We survey methods proposed in literature and software and consider their respective advantages and disadvantages. Whilst distributions are frequently evaluated by discrimination measures, we find that the method for doing so is rarely described in the literature and often leads to unfair comparisons. We find that the most robust method of reducing a distribution to a risk is to sum over the predicted cumulative hazard. We recommend that machine learning survival analysis software implements clear transformations between distribution and risk predictions in order to allow more transparent and accessible model evaluation.

Acoustic classification of frogs has gotten a lot of attention recently due to its potential applicability in ecological investigations. Numerous studies have been presented for identifying frog species, although the majority of recorded species are thought to be monotypic. The purpose of this study is to demonstrate a method for classifying various frog species using an audio recording. To be more exact, continuous frog recordings are cut into audio snippets first (10 seconds). Then, for each ten-second recording, several time-frequency representations are constructed. Following that, rather than using manually created features, Machine Learning methods are employed to classify the frog species. Data reduction techniques; Principal Component Analysis (PCA) and Independent Component Analysis (ICA) are used to extract the most important features before classification. Finally, to validate our classification accuracy, cross validation and prediction accuracy are used. Experimental results show that PCA extracted features that achieved better classification accuracy both with cross validation and prediction accuracy.

Motivation: Computational prediction of multiple-type drug-drug interaction (DDI) helps reduce unexpected side effects in poly-drug treatments. Although existing computational approaches achieve inspiring results, they ignore that the action of a drug is mainly caused by its chemical substructures. In addition, their interpretability is still weak. Results: In this paper, by supposing that the interactions between two given drugs are caused by their local chemical structures (sub-structures) and their DDI types are determined by the linkages between different substructure sets, we design a novel Substructure-ware Tensor Neural Network model for DDI prediction (STNN-DDI). The proposed model learns a 3-D tensor of (substructure, in-teraction type, substructure) triplets, which characterizes a substructure-substructure interaction (SSI) space. According to a list of predefined substructures with specific chemical meanings, the mapping of drugs into this SSI space enables STNN-DDI to perform the multiple-type DDI prediction in both transductive and inductive scenarios in a unified form with an explicable manner. The compar-ison with deep learning-based state-of-the-art baselines demonstrates the superiority of STNN-DDI with the significant improvement of AUC, AUPR, Accuracy, and Precision. More importantly, case studies illustrate its interpretability by both revealing a crucial sub-structure pair across drugs regarding a DDI type of interest and uncovering interaction type-specific substructure pairs in a given DDI. In summary, STNN-DDI provides an effective approach to predicting DDIs as well as explaining the interaction mechanisms among drugs.

The world is structured in countless ways. It may be prudent to enforce corresponding structural properties to a learning algorithm's solution, such as incorporating prior beliefs, natural constraints, or causal structures. Doing so may translate to faster, more accurate, and more flexible models, which may directly relate to real-world impact. In this dissertation, we consider two different research areas that concern structuring a learning algorithm's solution: when the structure is known and when it has to be discovered.

This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.

In many applications, such as recommender systems, online advertising, and product search, click-through rate (CTR) prediction is a critical task, because its accuracy has a direct impact on both platform revenue and user experience. In recent years, with the prevalence of deep learning, CTR prediction has been widely studied in both academia and industry, resulting in an abundance of deep CTR models. Unfortunately, there is still a lack of a standardized benchmark and uniform evaluation protocols for CTR prediction. This leads to the non-reproducible and even inconsistent experimental results among these studies. In this paper, we present an open benchmark (namely FuxiCTR) for reproducible research and provide a rigorous comparison of different models for CTR prediction. Specifically, we ran over 4,600 experiments for a total of more than 12,000 GPU hours in a uniform framework to re-evaluate 24 existing models on two widely-used datasets, Criteo and Avazu. Surprisingly, our experiments show that many models have smaller differences than expected and sometimes are even inconsistent with what reported in the literature. We believe that our benchmark could not only allow researchers to gauge the effectiveness of new models conveniently, but also share some good practices to fairly compare with the state of the arts. We will release all the code and benchmark settings.

This paper addresses the difficulty of forecasting multiple financial time series (TS) conjointly using deep neural networks (DNN). We investigate whether DNN-based models could forecast these TS more efficiently by learning their representation directly. To this end, we make use of the dynamic factor graph (DFG) from that we enhance by proposing a novel variable-length attention-based mechanism to render it memory-augmented. Using this mechanism, we propose an unsupervised DNN architecture for multivariate TS forecasting that allows to learn and take advantage of the relationships between these TS. We test our model on two datasets covering 19 years of investment funds activities. Our experimental results show that our proposed approach outperforms significantly typical DNN-based and statistical models at forecasting their 21-day price trajectory.

For better user experience and business effectiveness, Click-Through Rate (CTR) prediction has been one of the most important tasks in E-commerce. Although extensive CTR prediction models have been proposed, learning good representation of items from multimodal features is still less investigated, considering an item in E-commerce usually contains multiple heterogeneous modalities. Previous works either concatenate the multiple modality features, that is equivalent to giving a fixed importance weight to each modality; or learn dynamic weights of different modalities for different items through technique like attention mechanism. However, a problem is that there usually exists common redundant information across multiple modalities. The dynamic weights of different modalities computed by using the redundant information may not correctly reflect the different importance of each modality. To address this, we explore the complementarity and redundancy of modalities by considering modality-specific and modality-invariant features differently. We propose a novel Multimodal Adversarial Representation Network (MARN) for the CTR prediction task. A multimodal attention network first calculates the weights of multiple modalities for each item according to its modality-specific features. Then a multimodal adversarial network learns modality-invariant representations where a double-discriminators strategy is introduced. Finally, we achieve the multimodal item representations by combining both modality-specific and modality-invariant representations. We conduct extensive experiments on both public and industrial datasets, and the proposed method consistently achieves remarkable improvements to the state-of-the-art methods. Moreover, the approach has been deployed in an operational E-commerce system and online A/B testing further demonstrates the effectiveness.

Despite huge success in the image domain, modern detection models such as Faster R-CNN have not been used nearly as much for video analysis. This is arguably due to the fact that detection models are designed to operate on single frames and as a result do not have a mechanism for learning motion representations directly from video. We propose a learning procedure that allows detection models such as Faster R-CNN to learn motion features directly from the RGB video data while being optimized with respect to a pose estimation task. Given a pair of video frames---Frame A and Frame B---we force our model to predict human pose in Frame A using the features from Frame B. We do so by leveraging deformable convolutions across space and time. Our network learns to spatially sample features from Frame B in order to maximize pose detection accuracy in Frame A. This naturally encourages our network to learn motion offsets encoding the spatial correspondences between the two frames. We refer to these motion offsets as DiMoFs (Discriminative Motion Features). In our experiments we show that our training scheme helps learn effective motion cues, which can be used to estimate and localize salient human motion. Furthermore, we demonstrate that as a byproduct, our model also learns features that lead to improved pose detection in still-images, and better keypoint tracking. Finally, we show how to leverage our learned model for the tasks of spatiotemporal action localization and fine-grained action recognition.

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