Big-Data-Driven Materials Science and its FAIR Data Infrastructure

This chapter addresses the forth paradigm of materials research -- big-data driven materials science. Its concepts and state-of-the-art are described, and its challenges and chances are discussed. For furthering the field, Open Data and an all-embracing sharing, an efficient data infrastructure, and the rich ecosystem of computer codes used in the community are of critical importance. For shaping this forth paradigm and contributing to the development or discovery of improved and novel materials, data must be what is now called FAIR -- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets the stage for advances of methods from artificial intelligence that operate on large data sets to find trends and patterns that cannot be obtained from individual calculations and not even directly from high-throughput studies. Recent progress is reviewed and demonstrated, and the chapter is concluded by a forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer 2018/201

Finding Statistically Significant Interactions between Continuous Features

The search for higher-order feature interactions that are statistically significantly associated with a class variable is of high relevance in fields such as Genetics or Healthcare, but the combinatorial explosion of the candidate space makes this problem extremely challenging in terms of computational efficiency and proper correction for multiple testing. While recent progress has been made regarding this challenge for binary features, we here present the first solution for continuous features. We propose an algorithm which overcomes the combinatorial explosion of the search space of higher-order interactions by deriving a lower bound on the p-value for each interaction, which enables us to massively prune interactions that can never reach significance and to thereby gain more statistical power. In our experiments, our approach efficiently detects all significant interactions in a variety of synthetic and real-world datasets.Comment: 13 pages, 5 figures, 2 tables, accepted to the 28th International Joint Conference on Artificial Intelligence (IJCAI 2019

Learning Interpretable Rules for Multi-label Classification

Multi-label classification (MLC) is a supervised learning problem in which, contrary to standard multiclass classification, an instance can be associated with several class labels simultaneously. In this chapter, we advocate a rule-based approach to multi-label classification. Rule learning algorithms are often employed when one is not only interested in accurate predictions, but also requires an interpretable theory that can be understood, analyzed, and qualitatively evaluated by domain experts. Ideally, by revealing patterns and regularities contained in the data, a rule-based theory yields new insights in the application domain. Recently, several authors have started to investigate how rule-based models can be used for modeling multi-label data. Discussing this task in detail, we highlight some of the problems that make rule learning considerably more challenging for MLC than for conventional classification. While mainly focusing on our own previous work, we also provide a short overview of related work in this area.Comment: Preprint version. To appear in: Explainable and Interpretable Models in Computer Vision and Machine Learning. The Springer Series on Challenges in Machine Learning. Springer (2018). See http://www.ke.tu-darmstadt.de/bibtex/publications/show/3077 for further informatio

Evolutionary and molecular foundations of multiple contemporary functions of the nitroreductase superfamily.

Insight regarding how diverse enzymatic functions and reactions have evolved from ancestral scaffolds is fundamental to understanding chemical and evolutionary biology, and for the exploitation of enzymes for biotechnology. We undertook an extensive computational analysis using a unique and comprehensive combination of tools that include large-scale phylogenetic reconstruction to determine the sequence, structural, and functional relationships of the functionally diverse flavin mononucleotide-dependent nitroreductase (NTR) superfamily (>24,000 sequences from all domains of life, 54 structures, and >10 enzymatic functions). Our results suggest an evolutionary model in which contemporary subgroups of the superfamily have diverged in a radial manner from a minimal flavin-binding scaffold. We identified the structural design principle for this divergence: Insertions at key positions in the minimal scaffold that, combined with the fixation of key residues, have led to functional specialization. These results will aid future efforts to delineate the emergence of functional diversity in enzyme superfamilies, provide clues for functional inference for superfamily members of unknown function, and facilitate rational redesign of the NTR scaffold

On Cognitive Preferences and the Plausibility of Rule-based Models

It is conventional wisdom in machine learning and data mining that logical models such as rule sets are more interpretable than other models, and that among such rule-based models, simpler models are more interpretable than more complex ones. In this position paper, we question this latter assumption by focusing on one particular aspect of interpretability, namely the plausibility of models. Roughly speaking, we equate the plausibility of a model with the likeliness that a user accepts it as an explanation for a prediction. In particular, we argue that, all other things being equal, longer explanations may be more convincing than shorter ones, and that the predominant bias for shorter models, which is typically necessary for learning powerful discriminative models, may not be suitable when it comes to user acceptance of the learned models. To that end, we first recapitulate evidence for and against this postulate, and then report the results of an evaluation in a crowd-sourcing study based on about 3.000 judgments. The results do not reveal a strong preference for simple rules, whereas we can observe a weak preference for longer rules in some domains. We then relate these results to well-known cognitive biases such as the conjunction fallacy, the representative heuristic, or the recogition heuristic, and investigate their relation to rule length and plausibility.Comment: V4: Another rewrite of section on interpretability to clarify focus on plausibility and relation to interpretability, comprehensibility, and justifiabilit

On the Complexity of Rule Discovery from Distributed Data

This paper analyses the complexity of rule selection for supervised learning in distributed scenarios. The selection of rules is usually guided by a utility measure such as predictive accuracy or weighted relative accuracy. Other examples are support and confidence, known from association rule mining. A common strategy to tackle rule selection from distributed data is to evaluate rules locally on each dataset. While this works well for homogeneously distributed data, this work proves limitations of this strategy if distributions are allowed to deviate. To identify those subsets for which local and global distributions deviate may be regarded as an interesting learning task of its own, explicitly taking the locality of data into account. This task can be shown to be basically as complex as discovering the globally best rules from local data. Based on the theoretical results some guidelines for algorithm design are derived. --

FSSD - A Fast and Efficient Algorithm for Subgroup Set Discovery

International audienceSubgroup discovery (SD) is the task of discovering interpretable patterns in the data that stand out w.r.t. some property of interest. Discovering patterns that accurately discriminate a class from the others is one of the most common SD tasks. Standard approaches of the literature are based on local pattern discovery, which is known to provide an overwhelmingly large number of redundant patterns. To solve this issue, pattern set mining has been proposed: instead of evaluating the quality of patterns separately, one should consider the quality of a pattern set as a whole. The goal is to provide a small pattern set that is diverse and well-discriminant to the target class. In this work, we introduce a novel formulation of the task of diverse subgroup set discovery where both discriminative power and diversity of the subgroup set are incorporated in the same quality measure. We propose an efficient and parameter-free algorithm dubbed FSSD and based on a greedy scheme. FSSD uses several optimization strategies that enable to efficiently provide a high quality pattern set in a short amount of time

Dissecting the genome-wide evolution and function of R2R3-MYB transcription factor family in Rosa chinensis

Rosa chinensis, an important ancestor species of Rosa hybrida, the most popular ornamental plant species worldwide, produces flowers with diverse colors and fragrances. The R2R3-MYB transcription factor family controls a wide variety of plant-specific metabolic processes, especially phenylpropanoid metabolism. Despite their importance for the ornamental value of flowers, the evolution of R2R3-MYB genes in plants has not been comprehensively characterized. In this study, 121 predicted R2R3-MYB gene sequences were identified in the rose genome. Additionally, a phylogenomic synteny network (synnet) was applied for the R2R3-MYB gene families in 35 complete plant genomes. We also analyzed the R2R3-MYB genes regarding their genomic locations, Ka/Ks ratio, encoded conserved motifs, and spatiotemporal expression. Our results indicated that R2R3-MYBs have multiple synteny clusters. The RcMYB114a gene was included in the Rosaceae-specific Cluster 54, with independent evolutionary patterns. On the basis of these results and an analysis of RcMYB114a-overexpressing tobacco leaf samples, we predicted that RcMYB114a functions in the phenylpropanoid pathway. We clarified the relationship between R2R3-MYB gene evolution and function from a new perspective. Our study data may be relevant for elucidating the regulation of floral metabolism in roses at the transcript level