Software | Technology: Tools, Hardware, and Software | Deep Learning | All Resources

Deep Learning for Toxicology (DTox)

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In drug development, a major reason for attrition is the lack of understanding of cellular mechanisms governing drug toxicity. The black-box nature of conventional classification models has limited their utility in identifying toxicity pathways. Here we developed DTox (Deep learning for Toxicology), an interpretation framework for knowledge-guided neural networks, which can predict compound response to toxicity assays and infer toxicity pathways of individual compounds. We demonstrate that DTox can achieve the same level of predictive performance as conventional models with a significant improvement in interpretability. Using DTox, we were able to rediscover mechanisms of transcription activation by three nuclear receptors, recapitulate cellular activities induced by aromatase inhibitors and PXR agonists, and differentiate distinctive mechanisms leading to HepG2 cytotoxicity. Virtual screening by DTox revealed that compounds with predicted cytotoxicity are at higher risk for clinical hepatic phenotypes. In summary, DTox provides a framework for deciphering cellular mechanisms of toxicity in silico.

 

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Software | Machine Learning Modeling | Technology: Tools, Hardware, and Software | All Resources

Extended Supervised Tracking and Classification System (scikit-ExSTraCS)

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The scikit-ExSTraCS package includes a sklearn-compatible Python implementation of ExSTraCS 2.0. ExSTraCS 2.0, or Extended Supervised Tracking and Classifying System, implements the core components of a Michigan-Style Learning Classifier System (where the system’s genetic algorithm operates on a rule level, evolving a population of rules with each their own parameters) in an easy to understand way, while still being highly functional in solving ML problems. It allows the incorporation of expert knowledge in the form of attribute weights, attribute tracking, rule compaction, and a rule specificity limit, that makes it particularly adept at solving highly complex problems. In general, Learning Classifier Systems (LCSs) are a classification of Rule Based Machine Learning Algorithms that have been shown to perform well on problems involving high amounts of heterogeneity and epistasis. Well designed LCSs are also highly human interpretable. LCS variants have been shown to adeptly handle supervised and reinforced, classification and regression, online and offline learning problems, as well as missing or unbalanced data. These characteristics of versatility and interpretability give LCSs a wide range of potential applications, notably those in biomedicine.

 

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Machine Learning | Internal | Training Resources | All Resources

Machine Learning Essentials for Biomedical Data Science

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An educational playlist (including 11 videos) covering the key essentials for using machine learning as part of a data science analysis pipeline. While topics are primarily framed around applications in biomedicine, this content is broadly applicable to other domains. This series was prepared at the Cedars Sinai Medical Center in Los Angeles by Dr. Ryan Urbanowicz of the Department of Computational Biomedicine.

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Software | AutoML | Technology: Tools, Hardware, and Software | All Resources

Simple, Transparent, End-to-end Automated Machine Learning Pipeline (STREAMLINE)

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STREAMLINE is an end-to-end automated machine learning (AutoML) pipeline that empowers anyone to easily run, interpret, and apply a rigorous and customizable analysis for data mining or predictive modeling. Notably, this tool is currently limited to supervised learning on tabular, binary classification data but will be expanded as our development continues. The development of this pipeline focused on (1) overall automation, (2) avoiding and detecting sources of bias, (3) optimizing modeling performance, (4) ensuring complete reproducibility (under certain STREAMLINE parameter settings), (5) capturing complex associations in data (e.g. feature interactions), and (6) enhancing interpretability of output. Overall, the goal of this pipeline is to provide a transparent framework to learn from data as well as identify the strengths and weaknesses of ML modeling algorithms or other AutoML algorithms.

 

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Software | AutoML | Technology: Tools, Hardware, and Software | All Resources

Tree-based Pipeline Optimization Tool (TPOT)

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Consider TPOT your Data Science Assistant. TPOT is a Python Automated Machine Learning tool that optimizes machine learning pipelines using genetic programming.TPOT will automate the most tedious part of machine learning by intelligently exploring thousands of possible pipelines to find the best one for your data. Once TPOT is finished searching (or you get tired of waiting), it provides you with the Python code for the best pipeline it found so you can tinker with the pipeline from there. TPOT is built on top of scikit-learn, so all of the code it generates should look familiar… if you’re familiar with scikit-learn, anyway.

 

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