异常和异常值检测是机器学习中的长期问题。在某些情况下，异常检测容易，例如当从诸如高斯的良好特征的分布中抽出数据时。但是，当数据占据高维空间时，异常检测变得更加困难。我们呈现蛤蜊（聚类学习近似歧管），是任何度量空间中的歧管映射技术。 CLAM以快速分层聚类技术开始，然后根据使用多个几何和拓扑功能所选择的重叠群集，从群集树中引导图表。使用这些图形，我们实现了Chaoda（群集分层异常和异常值检测算法），探索了图形的各种属性及其组成集群以查找异常值。 Chaoda采用了一种基于培训数据集的转移学习形式，并将这些知识应用于不同基数，维度和域的单独测试集。在24个公开可用的数据集上，我们将Chaoda（按衡量ROC AUC）与各种最先进的无监督异常检测算法进行比较。六个数据集用于培训。 Chaoda优于16个剩余的18个数据集的其他方法。 CLAM和Chaoda规模大，高维“大数据”异常检测问题，并贯穿数据集和距离函数。克拉姆和Chaoda的源代码在github上自由地提供https://github.com/uri-abd/clam。

骨肉瘤是最常见的原发性骨癌，其标准治疗包括术前化疗，然后切除。化学疗法反应用于预测患者的预后和进一步治疗。坏死在切除标本上的组织学幻灯片通常评估了坏死比定义为坏死肿瘤与总体肿瘤之比。已知坏死比> = 90％的患者的预后更好。多个载玻片对坏死比的手动微观综述是半定量性的，并且可能具有观察者间和观察者间的变异性。我们提出了一种基于目标和可再现的深度学习方法，以估计坏死比，并从扫描的苏木精和曙红全幻灯片图像预测结果。我们以3134个WSI的速度收集了103例骨肉瘤病例，以训练我们的深度学习模型，验证坏死比评估并评估结果预测。我们训练了深层多磁化网络，以分割多个组织亚型，包括生存的肿瘤和像素级中的坏死肿瘤，并计算来自多个WSI的病例级坏死比。我们显示了通过分割模型估算的坏死比，高度与由专家手动评估的病理报告中的坏死比高度相关，其中IV级的平均绝对差异（100％），III（> = 90％）和II（> = 50％和<50％和< 90％）坏死反应分别为4.4％，4.5％和17.8％。我们成功地对患者进行了分层，以预测P = 10^-6的总生存率，而P = 0.012的无进展生存率。我们没有可变性的可重现方法使我们能够调整截止阈值，特别是用于模型和数据集的截止阈值，为OS的80％，PFS为60％。我们的研究表明，深度学习可以支持病理学家作为一种客观的工具，可以分析组织学中骨肉瘤，以评估治疗反应并预测患者结果。

我们在基于分子的机器学习（MOB-ML）中介绍了一种新颖的机器学习策略，即内核加法过程回归（KA-GPR），以了解封闭式和开放式壳的通用电子结构理论的总相关能力通过引入机器学习策略来系统。 MOB-ML（KA-GPR）的学习效率与最小的Criegee分子的原始MOB-ML方法相同，这是具有多引用特征的封闭壳分子。此外，通过示例结构训练，不同小自由基的预测精度可以达到1 kcal/mol的化学精度。 MOB-ML（KA-GPR）也可以生成H10链（闭合壳）和水OH OH离解（开放壳）的准确势能表面。为了探索KA-GPR可以描述的化学系统的广度，我们进一步应用MOB-ML准确预测闭合的大型基准数据集，用于闭合 - （QM7B-T，GDB-13-T）和Open-Shell（QMSPIN）分子。

灵巧的操纵仍然是机器人技术中的一个空缺问题。为了协调研究界为解决这个问题的努力，我们提出了共同的基准。我们设计和构建了机器人平台，该平台托管在MPI上供智能系统托管，可以远程访问。每个平台由三个能够敏捷物体操纵的机器人手指组成。用户能够通过提交自动执行的代码（类似于计算群集）来远程控制平台。使用此设置，i）我们举办机器人竞赛，来自世界任何地方的团队访问我们的平台以应对具有挑战性的任务ii）我们发布了在这些比赛中收集的数据集（包括数百个机器人小时），而我们为研究人员提供了访问自己项目的这些平台。

Deep learning classifiers provide the most accurate means of automatically diagnosing diabetic retinopathy (DR) based on optical coherence tomography (OCT) and its angiography (OCTA). The power of these models is attributable in part to the inclusion of hidden layers that provide the complexity required to achieve a desired task. However, hidden layers also render algorithm outputs difficult to interpret. Here we introduce a novel biomarker activation map (BAM) framework based on generative adversarial learning that allows clinicians to verify and understand classifiers decision-making. A data set including 456 macular scans were graded as non-referable or referable DR based on current clinical standards. A DR classifier that was used to evaluate our BAM was first trained based on this data set. The BAM generation framework was designed by combing two U-shaped generators to provide meaningful interpretability to this classifier. The main generator was trained to take referable scans as input and produce an output that would be classified by the classifier as non-referable. The BAM is then constructed as the difference image between the output and input of the main generator. To ensure that the BAM only highlights classifier-utilized biomarkers an assistant generator was trained to do the opposite, producing scans that would be classified as referable by the classifier from non-referable scans. The generated BAMs highlighted known pathologic features including nonperfusion area and retinal fluid. A fully interpretable classifier based on these highlights could help clinicians better utilize and verify automated DR diagnosis.

Science tests competing theories or models by evaluating the similarity of their predictions against observational experience. Thus, how we measure similarity fundamentally determines what we learn. In machine learning and scientific modeling, similarity metrics are used as objective functions. A classic example being mean squared error, which is the optimal measure of similarity when errors are normally distributed and independent and identically distributed (iid). In many cases, however, the error distribution is neither normal nor iid, so it is left to the scientist to determine an appropriate objective. Here, we review how information theory can guide that selection, then demonstrate the approach with a simple hydrologic model.

Neural networks have revolutionized the area of artificial intelligence and introduced transformative applications to almost every scientific field and industry. However, this success comes at a great price; the energy requirements for training advanced models are unsustainable. One promising way to address this pressing issue is by developing low-energy neuromorphic hardware that directly supports the algorithm's requirements. The intrinsic non-volatility, non-linearity, and memory of spintronic devices make them appealing candidates for neuromorphic devices. Here we focus on the reservoir computing paradigm, a recurrent network with a simple training algorithm suitable for computation with spintronic devices since they can provide the properties of non-linearity and memory. We review technologies and methods for developing neuromorphic spintronic devices and conclude with critical open issues to address before such devices become widely used.

In this work, we demonstrate the offline FPGA realization of both recurrent and feedforward neural network (NN)-based equalizers for nonlinearity compensation in coherent optical transmission systems. First, we present a realization pipeline showing the conversion of the models from Python libraries to the FPGA chip synthesis and implementation. Then, we review the main alternatives for the hardware implementation of nonlinear activation functions. The main results are divided into three parts: a performance comparison, an analysis of how activation functions are implemented, and a report on the complexity of the hardware. The performance in Q-factor is presented for the cases of bidirectional long-short-term memory coupled with convolutional NN (biLSTM + CNN) equalizer, CNN equalizer, and standard 1-StpS digital back-propagation (DBP) for the simulation and experiment propagation of a single channel dual-polarization (SC-DP) 16QAM at 34 GBd along 17x70km of LEAF. The biLSTM+CNN equalizer provides a similar result to DBP and a 1.7 dB Q-factor gain compared with the chromatic dispersion compensation baseline in the experimental dataset. After that, we assess the Q-factor and the impact of hardware utilization when approximating the activation functions of NN using Taylor series, piecewise linear, and look-up table (LUT) approximations. We also show how to mitigate the approximation errors with extra training and provide some insights into possible gradient problems in the LUT approximation. Finally, to evaluate the complexity of hardware implementation to achieve 400G throughput, fixed-point NN-based equalizers with approximated activation functions are developed and implemented in an FPGA.

Objective: We aim to develop an open-source natural language processing (NLP) package, SODA (i.e., SOcial DeterminAnts), with pre-trained transformer models to extract social determinants of health (SDoH) for cancer patients, examine the generalizability of SODA to a new disease domain (i.e., opioid use), and evaluate the extraction rate of SDoH using cancer populations. Methods: We identified SDoH categories and attributes and developed an SDoH corpus using clinical notes from a general cancer cohort. We compared four transformer-based NLP models to extract SDoH, examined the generalizability of NLP models to a cohort of patients prescribed with opioids, and explored customization strategies to improve performance. We applied the best NLP model to extract 19 categories of SDoH from the breast (n=7,971), lung (n=11,804), and colorectal cancer (n=6,240) cohorts. Results and Conclusion: We developed a corpus of 629 cancer patients notes with annotations of 13,193 SDoH concepts/attributes from 19 categories of SDoH. The Bidirectional Encoder Representations from Transformers (BERT) model achieved the best strict/lenient F1 scores of 0.9216 and 0.9441 for SDoH concept extraction, 0.9617 and 0.9626 for linking attributes to SDoH concepts. Fine-tuning the NLP models using new annotations from opioid use patients improved the strict/lenient F1 scores from 0.8172/0.8502 to 0.8312/0.8679. The extraction rates among 19 categories of SDoH varied greatly, where 10 SDoH could be extracted from >70% of cancer patients, but 9 SDoH had a low extraction rate (<70% of cancer patients). The SODA package with pre-trained transformer models is publicly available at https://github.com/uf-hobiinformatics-lab/SDoH_SODA.

The NASA Astrophysics Data System (ADS) is an essential tool for researchers that allows them to explore the astronomy and astrophysics scientific literature, but it has yet to exploit recent advances in natural language processing. At ADASS 2021, we introduced astroBERT, a machine learning language model tailored to the text used in astronomy papers in ADS. In this work we: - announce the first public release of the astroBERT language model; - show how astroBERT improves over existing public language models on astrophysics specific tasks; - and detail how ADS plans to harness the unique structure of scientific papers, the citation graph and citation context, to further improve astroBERT.