临床试验是药物开发的重要一步，通常是昂贵且耗时的。在计算机试验中，是通过模拟和建模作为替代传统临床试验的临床试验进行数字进行的。在计算机试验中支持AI可以通过创建虚拟队列作为控件来增加案例组的规模。此外，它还可以实现试验设计的自动化和优化，并预测试验成功率。本文在三个主要主题下系统地回顾了论文：临床模拟，个性化预测建模和计算机辅助试验设计。我们专注于如何在这些应用中应用机器学习（ML）。特别是，我们介绍了机器学习问题的公式和每个任务的可用数据源。最后，我们讨论了现实世界中的Silico试验中AI的挑战和机遇。

Dataset scaling, also known as normalization, is an essential preprocessing step in a machine learning pipeline. It is aimed at adjusting attributes scales in a way that they all vary within the same range. This transformation is known to improve the performance of classification models, but there are several scaling techniques to choose from, and this choice is not generally done carefully. In this paper, we execute a broad experiment comparing the impact of 5 scaling techniques on the performances of 20 classification algorithms among monolithic and ensemble models, applying them to 82 publicly available datasets with varying imbalance ratios. Results show that the choice of scaling technique matters for classification performance, and the performance difference between the best and the worst scaling technique is relevant and statistically significant in most cases. They also indicate that choosing an inadequate technique can be more detrimental to classification performance than not scaling the data at all. We also show how the performance variation of an ensemble model, considering different scaling techniques, tends to be dictated by that of its base model. Finally, we discuss the relationship between a model's sensitivity to the choice of scaling technique and its performance and provide insights into its applicability on different model deployment scenarios. Full results and source code for the experiments in this paper are available in a GitHub repository.\footnote{https://github.com/amorimlb/scaling\_matters}

We describe a Physics-Informed Neural Network (PINN) that simulates the flow induced by the astronomical tide in a synthetic port channel, with dimensions based on the Santos - S\~ao Vicente - Bertioga Estuarine System. PINN models aim to combine the knowledge of physical systems and data-driven machine learning models. This is done by training a neural network to minimize the residuals of the governing equations in sample points. In this work, our flow is governed by the Navier-Stokes equations with some approximations. There are two main novelties in this paper. First, we design our model to assume that the flow is periodic in time, which is not feasible in conventional simulation methods. Second, we evaluate the benefit of resampling the function evaluation points during training, which has a near zero computational cost and has been verified to improve the final model, especially for small batch sizes. Finally, we discuss some limitations of the approximations used in the Navier-Stokes equations regarding the modeling of turbulence and how it interacts with PINNs.

The number of international benchmarking competitions is steadily increasing in various fields of machine learning (ML) research and practice. So far, however, little is known about the common practice as well as bottlenecks faced by the community in tackling the research questions posed. To shed light on the status quo of algorithm development in the specific field of biomedical imaging analysis, we designed an international survey that was issued to all participants of challenges conducted in conjunction with the IEEE ISBI 2021 and MICCAI 2021 conferences (80 competitions in total). The survey covered participants' expertise and working environments, their chosen strategies, as well as algorithm characteristics. A median of 72% challenge participants took part in the survey. According to our results, knowledge exchange was the primary incentive (70%) for participation, while the reception of prize money played only a minor role (16%). While a median of 80 working hours was spent on method development, a large portion of participants stated that they did not have enough time for method development (32%). 25% perceived the infrastructure to be a bottleneck. Overall, 94% of all solutions were deep learning-based. Of these, 84% were based on standard architectures. 43% of the respondents reported that the data samples (e.g., images) were too large to be processed at once. This was most commonly addressed by patch-based training (69%), downsampling (37%), and solving 3D analysis tasks as a series of 2D tasks. K-fold cross-validation on the training set was performed by only 37% of the participants and only 50% of the participants performed ensembling based on multiple identical models (61%) or heterogeneous models (39%). 48% of the respondents applied postprocessing steps.

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well-aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential "flattening" of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well-approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data.

Despite being responsible for state-of-the-art results in several computer vision and natural language processing tasks, neural networks have faced harsh criticism due to some of their current shortcomings. One of them is that neural networks are correlation machines prone to model biases within the data instead of focusing on actual useful causal relationships. This problem is particularly serious in application domains affected by aspects such as race, gender, and age. To prevent models from incurring on unfair decision-making, the AI community has concentrated efforts in correcting algorithmic biases, giving rise to the research area now widely known as fairness in AI. In this survey paper, we provide an in-depth overview of the main debiasing methods for fairness-aware neural networks in the context of vision and language research. We propose a novel taxonomy to better organize the literature on debiasing methods for fairness, and we discuss the current challenges, trends, and important future work directions for the interested researcher and practitioner.

通过一系列联邦举措和命令，美国政府一直在努力确保美国在AI中的领导。这些广泛的战略文件影响了美国空军美国部（DAF）等组织。DAF-MIT AI加速器是DAF和MIT之间的一项计划，以弥合AI研究人员与DAF任务要求之间的差距。DAF-MIT AI加速器支持的几个项目正在开发公共挑战问题，这些问题解决了许多联邦AI研究的重点。这些挑战是通过公开可用的大型AI-Ready数据集，激励开源解决方案，并为可以激发进一步研究的双重使用技术创建需求信号，来针对优先事项。在本文中，我们描述了正在开发的这些公共挑战以及它们的应用如何促进科学进步。

给定一个较小的培训数据集和学习算法，要达到目标验证或测试性能需要多少数据？这个问题至关重要，在诸如自动驾驶或医学成像之类的应用中，收集数据昂贵且耗时。高估或低估数据需求会带来大量费用，而预算可以避免。关于神经缩放定律的先前工作表明，幂律函数可以符合验证性能曲线并将其推断为较大的数据集大小。我们发现，这并不能立即转化为估计所需数据集大小以满足目标性能的更困难的下游任务。在这项工作中，我们考虑了一系列的计算机视觉任务，并系统地研究了一个概括功能功能的功能家族，以便更好地估算数据需求。最后，我们表明，结合调整的校正因子并在多个回合中收集会显着提高数据估计器的性能。使用我们的准则，从业人员可以准确估算机器学习系统的数据要求，以节省开发时间和数据采集成本。

研究人员通常会采用数值方法来理解和预测海洋动力学，这是掌握环境现象的关键任务。在地形图很复杂，有关基础过程的知识不完整或应用程序至关重要的情况下，此类方法可能不适合。另一方面，如果观察到海洋动力学，则可以通过最近的机器学习方法来利用它们。在本文中，我们描述了一种数据驱动的方法，可以预测环境变量，例如巴西东南海岸的Santos-Sao Vicente-Bertioga estuarine系统的当前速度和海面高度。我们的模型通过连接最新的序列模型（LSTM和Transformers）以及关系模型（图神经网络）来利用时间和空间归纳偏见，以学习时间特征和空间特征，观察站点之间共享的关系。我们将结果与桑托斯运营预测系统（SOFS）进行比较。实验表明，我们的模型可以实现更好的结果，同时保持灵活性和很少的领域知识依赖性。

语言模型既展示了定量的改进，又展示了新的定性功能，随着规模的增加。尽管它们具有潜在的变革性影响，但这些新能力的特征却很差。为了为未来的研究提供信息，为破坏性的新模型能力做准备，并改善社会有害的效果，至关重要的是，我们必须了解目前和近乎未来的能力和语言模型的局限性。为了应对这一挑战，我们介绍了超越模仿游戏基准（Big Bench）。 Big Bench目前由204个任务组成，由132家机构的442位作者贡献。任务主题是多样的，从语言学，儿童发展，数学，常识性推理，生物学，物理学，社会偏见，软件开发等等。 Big-Bench专注于被认为超出当前语言模型的功能的任务。我们评估了OpenAI的GPT型号，Google内部密集变压器体系结构和大型基础上的开关稀疏变压器的行为，跨越了数百万到数十亿个参数。此外，一个人类专家评估者团队执行了所有任务，以提供强大的基准。研究结果包括：模型性能和校准都随规模改善，但绝对的术语（以及与评估者的性能相比）；在模型类中的性能非常相似，尽管带有稀疏性。逐渐和预测的任务通常涉及大量知识或记忆成分，而在临界规模上表现出“突破性”行为的任务通常涉及多个步骤或组成部分或脆性指标；社交偏见通常会随着含糊不清的环境而随着规模而增加，但这可以通过提示来改善。