State-of-the-art performance in electroencephalography (EEG) decoding tasks is currently often achieved with either Deep-Learning or Riemannian-Geometry-based decoders. Recently, there is growing interest in Deep Riemannian Networks (DRNs) possibly combining the advantages of both previous classes of methods. However, there are still a range of topics where additional insight is needed to pave the way for a more widespread application of DRNs in EEG. These include architecture design questions such as network size and end-to-end ability as well as model training questions. How these factors affect model performance has not been explored. Additionally, it is not clear how the data within these networks is transformed, and whether this would correlate with traditional EEG decoding. Our study aims to lay the groundwork in the area of these topics through the analysis of DRNs for EEG with a wide range of hyperparameters. Networks were tested on two public EEG datasets and compared with state-of-the-art ConvNets. Here we propose end-to-end EEG SPDNet (EE(G)-SPDNet), and we show that this wide, end-to-end DRN can outperform the ConvNets, and in doing so use physiologically plausible frequency regions. We also show that the end-to-end approach learns more complex filters than traditional band-pass filters targeting the classical alpha, beta, and gamma frequency bands of the EEG, and that performance can benefit from channel specific filtering approaches. Additionally, architectural analysis revealed areas for further improvement due to the possible loss of Riemannian specific information throughout the network. Our study thus shows how to design and train DRNs to infer task-related information from the raw EEG without the need of handcrafted filterbanks and highlights the potential of end-to-end DRNs such as EE(G)-SPDNet for high-performance EEG decoding.

在广泛的应用中存在针刺问题，包括罕见疾病预测，生态资源管理，欺诈检测和材料特性优化。当相对于数据集大小的最佳条件存在极端不平衡时，就会出现针中的问题。例如，在开放式材料项目数据库中，在146K总材料中，只有0.82％的泊松比为负。但是，当前的最新优化算法并未设计出能够找到这些具有挑战性的多维针中问题的解决方案，从而导致与全球最佳或pige孔变为当地最低限度的缓慢收敛。在本文中，我们提出了一种基于缩放记忆的初始化算法，标题为Zombi，该算法构建了常规的贝叶斯优化原则，以在更少的时间和更少的实验中快速有效地优化针中的针刺问题，并通过解决常见的融合和常见的融合和较少的实验。鸽子问题。 Zombi从先前表现最佳的评估实验中积极提取知识，以在采样搜索范围内迭代放大到全局最佳的“针”，然后预留出低表现的历史实验的记忆，以加速计算时间。我们验证了该算法在两种现实世界中的5维针中的性能上的性能：发现辅助泊松比的发现和发现高热电图的优点材料的发现。与传统的贝叶斯优化相比，Zombi算法显示了400倍的计算时间加速度，并有效地发现了100个以下实验的材料，高达3倍的材料比当前最新算法发现的材料高度优化。

通过使用低成本，远程，无维护的无线传感器进行增强，数十亿个日常对象可能会成为物联网（IoT）的一部分。射频识别（RFID）是一种低成本的无线技术，可以实现这一愿景，但是它受到短暂的通信范围和缺乏足够的能量来限制辅助电子和传感器。在这里，我们探讨了柔性钙钛矿光伏电池的使用，以提供半邮用RFID标签的外部功率，以增加外部电子设备（例如微控制器和数字传感器）的范围和能量可用性。钙钛矿是有趣的材料，具有开发高性能，低成本，可调节性（吸收不同的光谱）和柔性轻能量收割机的可能性。在标准测试条件下，我们的塑料底物上的原型钙钛矿光伏细胞的效率为13％，电压为0.88 V。我们构建了由这些柔性光伏电池供电的RFID传感器的原型原型，以展示现实世界的应用。我们对原型的评估表明：i）柔性PV细胞耐用至5 mm的弯曲半径，相对效率仅下降20％； ii）RFID通信范围增加了5倍，并满足能源需求（10-350 microwatt）以实现自动无线传感器； iii）钙钛矿动力无线传感器启用许多无电池传感应用程序（例如，易腐烂的良好监控，仓库自动化）

Transfer learning increasingly becomes an important tool in handling data scarcity often encountered in machine learning. In the application of high-throughput thickness as a downstream process of the high-throughput optimization of optoelectronic thin films with autonomous workflows, data scarcity occurs especially for new materials. To achieve high-throughput thickness characterization, we propose a machine learning model called thicknessML that predicts thickness from UV-Vis spectrophotometry input and an overarching transfer learning workflow. We demonstrate the transfer learning workflow from generic source domain of generic band-gapped materials to specific target domain of perovskite materials, where the target domain data only come from limited number (18) of refractive indices from literature. The target domain can be easily extended to other material classes with a few literature data. Defining thickness prediction accuracy to be within-10% deviation, thicknessML achieves 92.2% (with a deviation of 3.6%) accuracy with transfer learning compared to 81.8% (with a deviation of 3.6%) 11.7% without (lower mean and larger standard deviation). Experimental validation on six deposited perovskite films also corroborates the efficacy of the proposed workflow by yielding a 10.5% mean absolute percentage error (MAPE).

虽然数据驱动的材料科学和化学方法采用了令人兴奋的，早期的阶段，实现了机器学习模型的真正潜力，以实现科学发现，它们必须具有超出纯粹预测力的品质。模型的预测和内在工作应由人类专家提供一定程度的解释性，允许识别潜在的模型问题或限制，建立对模型预测的信任和揭示可能导致科学洞察力的意外相关性。在这项工作中，我们总结了对材料科学和化学的可解释性和解释性技术的应用，并讨论了这些技术如何改善科学研究的结果。我们讨论了材料科学中可解释机器学习的各种挑战，更广泛地在科学环境中。特别是，我们强调通过纯粹解释机器学习模型和模型解释的不确定性估计的不确定估计来强调推断因果关系或达到泛化的风险。最后，我们在其他领域展示了一些可能会使物质科学和化学问题的可解释性的令人兴奋的发展。

Perovskite Photovoltaics（PV）在过去十年方面取得了快速发展，方便小区实验室规模设备的电力转换效率;然而，成功的商业化仍然需要进一步发展低成本，可扩展和高通量的制造技术。开发新的制造技术的关键挑战之一是高维参数空间，并且可以使用机器学习（ML）来加速Perovskite PV缩放。在这里，我们介绍了一个ML引导框架，用于制造过程优化的顺序学习。我们在环境条件下将我们的方法应用于快速喷雾等离子体处理（RSPP）技术，用于钙钛矿薄膜。通过有限的筛选100条件工艺条件进行实验预算，我们证明了最佳设备的效率提高至18.5％，我们还通过实验发现了10个独特的条件，以生产超过17％效率的顶级设备，这是5比伪随机拉丁超立方体采样更高的成功率。我们的模型由三种创新启用：（a）通过将数据从现有的实验数据作为软限制将数据纳入实验过程之间的灵活知识转移; （b）在选择下一个实验时纳入主观人类观察和ML见解; （c）首先使用贝叶斯优化定位兴趣区域的自适应策略，然后对高效设备进行本地勘探。此外，在虚拟基准测试中，我们的框架在传统的实验方法（例如，一个可变的AT-AT-AT-A-A-Time采样）上，我们的框架更快地实现了有限的实验预算。

从连续流体流生成液滴需要精确调谐设备以找到优化的控制参数条件。它在分析上棘手，以计算产生优化液滴的液滴生成设备的必要控制参数值。此外，随着流体流动的长度尺度变化，地层物理和诱导流量分解成液滴的优化条件也会改变。因此，单个比例积分衍生控制器太低，无法优化不同长度尺度或不同控制参数的设备，而分类机学习技术需要数天捕获并要求数百万滴图像。因此，问题提出，可以创建一个单一的方法，该方法普遍优化多个数据点的多个长度液滴，并且比以前的方法更快？在本文中，贝叶斯优化和计算机视觉反馈回路旨在快速可靠地发现在不同长度级设备中生成优化的液滴的控制参数值。该方法被证明在仅2.3小时内仅使用60张图像的最佳参数值会聚到比以前的方法快30倍。两种不同的长度尺度设备演示了模型实现：毫师喷墨设备和MiCof流体设备。

实现一般逆设计可以通过用户定义的属性极大地加速对新材料的发现。然而，最先进的生成模型往往限于特定的组成或晶体结构。这里，我们提出了一种能够一般逆设计的框架（不限于给定的一组元件或晶体结构），其具有在实际和往复空间中编码晶体的广义可逆表示，以及来自变分的属性结构潜空间autoencoder（vae）。在三种设计情况下，该框架通过用户定义的形成能量，带隙，热电（TE）功率因数和组合产生142个新晶体。在训练数据库中缺席的这些生成的晶体通过第一原理计算验证。成功率（验证的第一原理验证的目标圆形晶体/数量的设计晶体）范围为7.1％和38.9％。这些结果表示利用生成模型朝着性质驱动的一般逆设计的重要步骤，尽管在与实验合成结合时仍然存在实际挑战。

Reading comprehension of legal text can be a particularly challenging task due to the length and complexity of legal clauses and a shortage of expert-annotated datasets. To address this challenge, we introduce the Merger Agreement Understanding Dataset (MAUD), an expert-annotated reading comprehension dataset based on the American Bar Association's 2021 Public Target Deal Points Study, with over 39,000 examples and over 47,000 total annotations. Our fine-tuned Transformer baselines show promising results, with models performing well above random on most questions. However, on a large subset of questions, there is still room for significant improvement. As the only expert-annotated merger agreement dataset, MAUD is valuable as a benchmark for both the legal profession and the NLP community.

We introduce a new tool for stochastic convex optimization (SCO): a Reweighted Stochastic Query (ReSQue) estimator for the gradient of a function convolved with a (Gaussian) probability density. Combining ReSQue with recent advances in ball oracle acceleration [CJJJLST20, ACJJS21], we develop algorithms achieving state-of-the-art complexities for SCO in parallel and private settings. For a SCO objective constrained to the unit ball in $\mathbb{R}^d$, we obtain the following results (up to polylogarithmic factors). We give a parallel algorithm obtaining optimization error $\epsilon_{\text{opt}}$ with $d^{1/3}\epsilon_{\text{opt}}^{-2/3}$ gradient oracle query depth and $d^{1/3}\epsilon_{\text{opt}}^{-2/3} + \epsilon_{\text{opt}}^{-2}$ gradient queries in total, assuming access to a bounded-variance stochastic gradient estimator. For $\epsilon_{\text{opt}} \in [d^{-1}, d^{-1/4}]$, our algorithm matches the state-of-the-art oracle depth of [BJLLS19] while maintaining the optimal total work of stochastic gradient descent. We give an $(\epsilon_{\text{dp}}, \delta)$-differentially private algorithm which, given $n$ samples of Lipschitz loss functions, obtains near-optimal optimization error and makes $\min(n, n^2\epsilon_{\text{dp}}^2 d^{-1}) + \min(n^{4/3}\epsilon_{\text{dp}}^{1/3}, (nd)^{2/3}\epsilon_{\text{dp}}^{-1})$ queries to the gradients of these functions. In the regime $d \le n \epsilon_{\text{dp}}^{2}$, where privacy comes at no cost in terms of the optimal loss up to constants, our algorithm uses $n + (nd)^{2/3}\epsilon_{\text{dp}}^{-1}$ queries and improves recent advancements of [KLL21, AFKT21]. In the moderately low-dimensional setting $d \le \sqrt n \epsilon_{\text{dp}}^{3/2}$, our query complexity is near-linear.