The introduction of computational techniques to analyze chemical data has given rise to the analytical study of biological systems, known as "bioinformatics". One facet of bioinformatics is using machine learning (ML) technology to detect multivariable trends in various cases. Amongst the most pressing cases is predicting blood-brain barrier (BBB) permeability. The development of new drugs to treat central nervous system disorders presents unique challenges due to poor penetration efficacy across the blood-brain barrier. In this research, we aim to mitigate this problem through an ML model that analyzes chemical features. To do so: (i) An overview into the relevant biological systems and processes as well as the use case is given. (ii) Second, an in-depth literature review of existing computational techniques for detecting BBB permeability is undertaken. From there, an aspect unexplored across current techniques is identified and a solution is proposed. (iii) Lastly, a two-part in silico model to quantify likelihood of permeability of drugs with defined features across the BBB through passive diffusion is developed, tested, and reflected on. Testing and validation with the dataset determined the predictive logBB model's mean squared error to be around 0.112 units and the neuroinflammation model's mean squared error to be approximately 0.3 units, outperforming all relevant studies found.

Sharing medical data between institutions is difficult in practice due to data protection laws and official procedures within institutions. Therefore, most existing algorithms are trained on relatively small electroencephalogram (EEG) data sets which is likely to be detrimental to prediction accuracy. In this work, we simulate a case when the data can not be shared by splitting the publicly available data set into disjoint sets representing data in individual institutions. We propose to train a (local) detector in each institution and aggregate their individual predictions into one final prediction. Four aggregation schemes are compared, namely, the majority vote, the mean, the weighted mean and the Dawid-Skene method. The method was validated on an independent data set using only a subset of EEG channels. The ensemble reaches accuracy comparable to a single detector trained on all the data when sufficient amount of data is available in each institution. The weighted mean aggregation scheme showed best performance, it was only marginally outperformed by the Dawid--Skene method when local detectors approach performance of a single detector trained on all available data.

Generalized text representations are the foundation of many natural language understanding tasks. To fully utilize the different corpus, it is inevitable that models need to understand the relevance among them. However, many methods ignore the relevance and adopt a single-channel model (a coarse paradigm) directly for all tasks, which lacks enough rationality and interpretation. In addition, some existing works learn downstream tasks by stitches skill block(a fine paradigm), which might cause irrationalresults due to its redundancy and noise. Inthis work, we first analyze the task correlation through three different perspectives, i.e., data property, manual design, and model-based relevance, based on which the similar tasks are grouped together. Then, we propose a hierarchical framework with a coarse-to-fine paradigm, with the bottom level shared to all the tasks, the mid-level divided to different groups, and the top-level assigned to each of the tasks. This allows our model to learn basic language properties from all tasks, boost performance on relevant tasks, and reduce the negative impact from irrelevant tasks. Our experiments on 13 benchmark datasets across five natural language understanding tasks demonstrate the superiority of our method.

Probabilistic classifiers output confidence scores along with their predictions, and these confidence scores should be calibrated, i.e., they should reflect the reliability of the prediction. Confidence scores that minimize standard metrics such as the expected calibration error (ECE) accurately measure the reliability on average across the entire population. However, it is in general impossible to measure the reliability of an individual prediction. In this work, we propose the local calibration error (LCE) to span the gap between average and individual reliability. For each individual prediction, the LCE measures the average reliability of a set of similar predictions, where similarity is quantified by a kernel function on a pretrained feature space and by a binning scheme over predicted model confidences. We show theoretically that the LCE can be estimated sample-efficiently from data, and empirically find that it reveals miscalibration modes that are more fine-grained than the ECE can detect. Our key result is a novel local recalibration method LoRe, to improve confidence scores for individual predictions and decrease the LCE. Experimentally, we show that our recalibration method produces more accurate confidence scores, which improves downstream fairness and decision making on classification tasks with both image and tabular data.

Consistency and complementarity are two key ingredients for boosting multi-view clustering (MVC). Recently with the introduction of popular contrastive learning, the consistency learning of views has been further enhanced in MVC, leading to promising performance. However, by contrast, the complementarity has not received sufficient attention except just in the feature facet, where the Hilbert Schmidt Independence Criterion (HSIC) term or the independent encoder-decoder network is usually adopted to capture view-specific information. This motivates us to reconsider the complementarity learning of views comprehensively from multiple facets including the feature-, view-label- and contrast- facets, while maintaining the view consistency. We empirically find that all the facets contribute to the complementarity learning, especially the view-label facet, which is usually neglected by existing methods. Based on this, we develop a novel \underline{M}ultifacet \underline{C}omplementarity learning framework for \underline{M}ulti-\underline{V}iew \underline{C}lustering (MCMVC), which fuses multifacet complementarity information, especially explicitly embedding the view-label information. To our best knowledge, it is the first time to use view-labels explicitly to guide the complementarity learning of views. Compared with the SOTA baseline, MCMVC achieves remarkable improvements, e.g., by average margins over $5.00\%$ and $7.00\%$ respectively in complete and incomplete MVC settings on Caltech101-20 in terms of three evaluation metrics.

Failure to timely diagnose and effectively treat depression leads to over 280 million people suffering from this psychological disorder worldwide. The information cues of depression can be harvested from diverse heterogeneous resources, e.g., audio, visual, and textual data, raising demand for new effective multi-modal fusion approaches for automatic estimation. In this work, we tackle the task of automatically identifying depression from multi-modal data and introduce a sub-attention mechanism for linking heterogeneous information while leveraging Convolutional Bidirectional LSTM as our backbone. To validate this idea, we conduct extensive experiments on the public DAIC-WOZ benchmark for depression assessment featuring different evaluation modes and taking gender-specific biases into account. The proposed model yields effective results with 0.89 precision and 0.70 F1-score in detecting major depression and 4.92 MAE in estimating the severity. Our attention-based fusion module consistently outperforms conventional late fusion approaches and achieves competitive performance compared to the previously published depression estimation frameworks, while learning to diagnose the disorder end-to-end and relying on far fewer preprocessing steps.

We consider the problem of OOD generalization, where the goal is to train a model that performs well on test distributions that are different from the training distribution. Deep learning models are known to be fragile to such shifts and can suffer large accuracy drops even for slightly different test distributions. We propose a new method - DAFT - based on the intuition that adversarially robust combination of a large number of rich features should provide OOD robustness. Our method carefully distills the knowledge from a powerful teacher that learns several discriminative features using standard training while combining them using adversarial training. The standard adversarial training procedure is modified to produce teachers which can guide the student better. We evaluate DAFT on standard benchmarks in the DomainBed framework, and demonstrate that DAFT achieves significant improvements over the current state-of-the-art OOD generalization methods. DAFT consistently out-performs well-tuned ERM and distillation baselines by up to 6%, with more pronounced gains for smaller networks.

Wind speed retrieval at sea surface is of primary importance for scientific and operational applications. Besides weather models, in-situ measurements and remote sensing technologies, especially satellite sensors, provide complementary means to monitor wind speed. As sea surface winds produce sounds that propagate underwater, underwater acoustics recordings can also deliver fine-grained wind-related information. Whereas model-driven schemes, especially data assimilation approaches, are the state-of-the-art schemes to address inverse problems in geoscience, machine learning techniques become more and more appealing to fully exploit the potential of observation datasets. Here, we introduce a deep learning approach for the retrieval of wind speed time series from underwater acoustics possibly complemented by other data sources such as weather model reanalyses. Our approach bridges data assimilation and learning-based frameworks to benefit both from prior physical knowledge and computational efficiency. Numerical experiments on real data demonstrate that we outperform the state-of-the-art data-driven methods with a relative gain up to 16% in terms of RMSE. Interestingly, these results support the relevance of the time dynamics of underwater acoustic data to better inform the time evolution of wind speed. They also show that multimodal data, here underwater acoustics data combined with ECMWF reanalysis data, may further improve the reconstruction performance, including the robustness with respect to missing underwater acoustics data.

Inspired by the recent achievements of machine learning in diverse domains, data-driven metamaterials design has emerged as a compelling paradigm that can unlock the potential of multiscale architectures. The model-centric research trend, however, lacks principled frameworks dedicated to data acquisition, whose quality propagates into the downstream tasks. Often built by naive space-filling design in shape descriptor space, metamaterial datasets suffer from property distributions that are either highly imbalanced or at odds with design tasks of interest. To this end, we present t-METASET: an active-learning-based data acquisition framework aiming to guide both diverse and task-aware data generation. Distinctly, we seek a solution to a commonplace yet frequently overlooked scenario at early stages of data-driven design of metamaterials: when a massive (~O(10^4 )) shape-only library has been prepared with no properties evaluated. The key idea is to harness a data-driven shape descriptor learned from generative models, fit a sparse regressor as a start-up agent, and leverage metrics related to diversity to drive data acquisition to areas that help designers fulfill design goals. We validate the proposed framework in three deployment cases, which encompass general use, task-specific use, and tailorable use. Two large-scale mechanical metamaterial datasets are used to demonstrate the efficacy. Applicable to general image-based design representations, t-METASET could boost future advancements in data-driven design.

This paper investigates whether socioeconomic factors are important for the hurricane performance of the electric power system in Florida. The investigation is performed using the Random Forest classifier with Mean Decrease of Accuracy (MDA) for measuring the importance of a set of factors that include hazard intensity, time to recovery from maximum impact, and socioeconomic characteristics of the affected population. The data set (at county scale) for this study includes socioeconomic variables from the 5-year American Community Survey (ACS), as well as wind velocities, and outage data of five hurricanes including Alberto and Michael in 2018, Dorian in 2019, and Eta and Isaias in 2020. The study shows that socioeconomic variables are considerably important for the system performance model. This indicates that social disparities may exist in the occurrence of power outages, which directly impact the resilience of communities and thus require immediate attention.