Multi-Target Prediction: A Unifying View on Problems and Methods

Multi-target prediction (MTP) is concerned with the simultaneous prediction of multiple target variables of diverse type. Due to its enormous application potential, it has developed into an active and rapidly expanding research field that combines several subfields of machine learning, including multivariate regression, multi-label classification, multi-task learning, dyadic prediction, zero-shot learning, network inference, and matrix completion. In this paper, we present a unifying view on MTP problems and methods. First, we formally discuss commonalities and differences between existing MTP problems. To this end, we introduce a general framework that covers the above subfields as special cases. As a second contribution, we provide a structured overview of MTP methods. This is accomplished by identifying a number of key properties, which distinguish such methods and determine their suitability for different types of problems. Finally, we also discuss a few challenges for future research

Designing algorithms to aid discovery by chemical robots

Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery

Multitask Learning Deep Neural Networks to Combine Revealed and Stated Preference Data

It is an enduring question how to combine revealed preference (RP) and stated preference (SP) data to analyze travel behavior. This study presents a framework of multitask learning deep neural networks (MTLDNNs) for this question, and demonstrates that MTLDNNs are more generic than the traditional nested logit (NL) method, due to its capacity of automatic feature learning and soft constraints. About 1,500 MTLDNN models are designed and applied to the survey data that was collected in Singapore and focused on the RP of four current travel modes and the SP with autonomous vehicles (AV) as the one new travel mode in addition to those in RP. We found that MTLDNNs consistently outperform six benchmark models and particularly the classical NL models by about 5% prediction accuracy in both RP and SP datasets. This performance improvement can be mainly attributed to the soft constraints specific to MTLDNNs, including its innovative architectural design and regularization methods, but not much to the generic capacity of automatic feature learning endowed by a standard feedforward DNN architecture. Besides prediction, MTLDNNs are also interpretable. The empirical results show that AV is mainly the substitute of driving and AV alternative-specific variables are more important than the socio-economic variables in determining AV adoption. Overall, this study introduces a new MTLDNN framework to combine RP and SP, and demonstrates its theoretical flexibility and empirical power for prediction and interpretation. Future studies can design new MTLDNN architectures to reflect the speciality of RP and SP and extend this work to other behavioral analysis

Machine Learning and Integrative Analysis of Biomedical Big Data.

Recent developments in high-throughput technologies have accelerated the accumulation of massive amounts of omics data from multiple sources: genome, epigenome, transcriptome, proteome, metabolome, etc. Traditionally, data from each source (e.g., genome) is analyzed in isolation using statistical and machine learning (ML) methods. Integrative analysis of multi-omics and clinical data is key to new biomedical discoveries and advancements in precision medicine. However, data integration poses new computational challenges as well as exacerbates the ones associated with single-omics studies. Specialized computational approaches are required to effectively and efficiently perform integrative analysis of biomedical data acquired from diverse modalities. In this review, we discuss state-of-the-art ML-based approaches for tackling five specific computational challenges associated with integrative analysis: curse of dimensionality, data heterogeneity, missing data, class imbalance and scalability issues