Probability calibration transforms raw output of a classification model into empirically interpretable probability. When the model is purposed to detect rare event and only a small expensive data source has clean labels, it becomes extraordinarily challenging to obtain accurate probability calibration. Utilizing an additional large cheap data source is very helpful, however, such data sources oftentimes suffer from biased labels. To this end, we introduce an approximate expectation-maximization (EM) algorithm to extract useful information from the large data sources. For a family of calibration methods based on the logistic likelihood, we derive closed-form updates and call the resulting iterative algorithm CalEM. We show that CalEM inherits convergence guarantees from the approximate EM algorithm. We test the proposed model in simulation and on the real marketing datasets, where it shows significant performance increases.

Self-supervised representation learning methods have achieved significant success in computer vision and natural language processing (NLP), where data samples exhibit explicit spatial or semantic dependencies. However, applying these methods to tabular data is challenging due to the less pronounced dependencies among data samples. In this paper, we address this limitation by introducing SwitchTab, a novel self-supervised method specifically designed to capture latent dependencies in tabular data. SwitchTab leverages an asymmetric encoder-decoder framework to decouple mutual and salient features among data pairs, resulting in more representative embeddings. These embeddings, in turn, contribute to better decision boundaries and lead to improved results in downstream tasks. To validate the effectiveness of SwitchTab, we conduct extensive experiments across various domains involving tabular data. The results showcase superior performance in end-to-end prediction tasks with fine-tuning. Moreover, we demonstrate that pre-trained salient embeddings can be utilized as plug-and-play features to enhance the performance of various traditional classification methods (e.g., Logistic Regression, XGBoost, etc.). Lastly, we highlight the capability of SwitchTab to create explainable representations through visualization of decoupled mutual and salient features in the latent space.

SUMMARY: XDIA is a computational strategy for analyzing multiplexed spectra acquired using electron transfer dissociation and collision-activated dissociation; it significantly increases identified spectra (approximately 250%) and unique peptides (approximately 30%) when compared with the data-dependent ETCaD analysis on middle-down, single-phase shotgun proteomic analysis. Increasing identified spectra and peptides improves quantitation statistics confidence and protein coverage, respectively. AVAILABILITY: The software and data produced in this work are freely available for academic use at http://fields.scripps.edu/XDIA CONTACT: [email protected] SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Abstract Summary: YADA can deisotope and decharge high-resolution mass spectra from large peptide molecules, link the precursor monoisotopic peak information to the corresponding tandem mass spectrum, and account for different co-fragmenting ion species (multiplexed spectra). We describe how YADA enables a pipeline consisting of ProLuCID and DTASelect for analyzing large-scale middle-down proteomics data. Availability: http://fields.scripps.edu/yada Contact: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online.

This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.

This paper addresses the problem of parallel transposition of large out-of-core arrays. Although algorithms for out-of-core matrix transposition have been widely studied, previously proposed algorithms have sought to minimize the number of I/O operations and the in-memory permutation time. We propose an algorithm that directly targets the improvement of overall transposition time. The I/O characteristics of the system are used to determine the read, write and communication block sizes such that the total execution time is minimized. We also provide a solution to the array redistribution problem for arrays on disk. The solution to the sequential transposition problem and the parallel array redistribution problem are then combined to obtain an algorithm for the parallel out-of-core transposition problem.

The accurate modeling of the electronic structure of atoms and molecules is very computationally intensive. Many models of electronic structure, such as the Coupled Cluster approach, involve collections of tensor contractions. There are usually a large number of alternative ways of implementing the tensor contractions, representing different trade-offs between the space required for temporary intermediates and the total number of arithmetic operations. In this paper, we present an algorithm that starts with an operation-minimal form of the computation and systematically explores the possible space-time trade-offs to identify the form with lowest cost that fits within a specified memory limit. Its utility is demonstrated by applying it to a computation representative of a component in the CCSD(T) formulation in the NWChem quantum chemistry suite from Pacific Northwest National Laboratory.

This paper discusses an approach to the synthesis of high-performance parallel programs for a class of computations encountered in quantum chemistry and physics. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. An overview is provided of the synthesis system, that transforms a high-level specification of the computation into high-performance parallel code, tailored to the characteristics of the target architecture. An example from computational chemistry is used to illustrate how different code structures are generated under different assumptions of available memory on the target computer.

Compute-intensive multi-dimensional summations that involve products of several arrays arise in the modeling of electronic structure of materials. Sometimes several alternative formulations of a computation, representing different space-time trade-offs, are possible. By computing and storing some intermediate arrays, reduction of the number of arithmetic operations is possible, but the size of intermediate temporary arrays may be prohibitively large. Loop fusion can be applied to reduce memory requirements, but that could impede effective tiling to minimize memory access costs. This paper develops an integrated model combining loop tiling for enhancing data reuse, and loop fusion for reduction of memory for intermediate temporary arrays. An algorithm is presented that addresses the selection of tile sizes and choice of loops for fusion, with the objective of minimizing cache misses while keeping the total memory usage within a given limit. Experimental results are reported that demonstrate the effectiveness of the combined loop tiling and fusion transformations performed by using the developed framework.