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。

药物建议是医疗保健的AI的重要任务。现有作品的重点是仅根据其电子健康记录，为具有复杂健康状况的患者推荐药物组合。因此，它们具有以下局限性：（1）在建议过程中尚未使用一些重要数据，例如药物分子结构。 （2）对药物 - 药物相互作用（DDI）进行隐式建模，这可以导致亚最佳结果。为了解决这些局限性，我们提出了一个名为SAFEDRUG的DDI可控制的药物建议模型，以明确利用药物的分子结构和DDIS模型。 SAFEDRUG配备了全球消息传递神经网络（MPNN）模块和局部两部分学习模块，以完全编码药物分子的连通性和功能。 SAFEDRUG还具有可控的损失函数，可有效地控制建议的药物组合中的DDI水平。在基准数据集中，我们的SAFEDRUG相对显示可将DDI降低19.43％，并在推荐和实际规定的药物组合之间在以前的方法上的JACCARD相似性提高了2.88％。此外，SAFEDRUG还需要比以前的基于深度学习的方法更少的参数，从而使推理的训练更快约为14％，速度约为2倍。

In the era of noisy intermediate scale quantum devices, variational quantum circuits (VQCs) are currently one of the main strategies for building quantum machine learning models. These models are made up of a quantum part and a classical part. The quantum part is given by a parametrization $U$, which, in general, is obtained from the product of different quantum gates. By its turn, the classical part corresponds to an optimizer that updates the parameters of $U$ in order to minimize a cost function $C$. However, despite the many applications of VQCs, there are still questions to be answered, such as for example: What is the best sequence of gates to be used? How to optimize their parameters? Which cost function to use? How the architecture of the quantum chips influences the final results? In this article, we focus on answering the last question. We will show that, in general, the cost function will tend to a typical average value the closer the parameterization used is from a $2$-design. Therefore, the closer this parameterization is to a $2$-design, the less the result of the quantum neural network model will depend on its parametrization. As a consequence, we can use the own architecture of the quantum chips to defined the VQC parametrization, avoiding the use of additional swap gates and thus diminishing the VQC depth and the associated errors.

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.

Language modeling, a central task in natural language processing, involves estimating a probability distribution over strings. In most cases, the estimated distribution sums to 1 over all finite strings. However, in some pathological cases, probability mass can ``leak'' onto the set of infinite sequences. In order to characterize the notion of leakage more precisely, this paper offers a measure-theoretic treatment of language modeling. We prove that many popular language model families are in fact tight, meaning that they will not leak in this sense. We also generalize characterizations of tightness proposed in previous works.

In this work, we explore a useful but often neglected methodology for robustness analysis of text generation evaluation metrics: stress tests with synthetic data. Basically, we design and synthesize a wide range of potential errors and check whether they result in a commensurate drop in the metric scores. We examine a range of recently proposed evaluation metrics based on pretrained language models, for the tasks of open-ended generation, translation, and summarization. Our experiments reveal interesting insensitivities, biases, or even loopholes in existing metrics. For example, we find that BERTScore ignores truncation errors in summarization, and MAUVE (built on top of GPT-2) is insensitive to errors at the beginning of generations. Further, we investigate the reasons behind these blind spots and suggest practical workarounds for a more reliable evaluation of text generation.

As language models (LMs) scale, they develop many novel behaviors, good and bad, exacerbating the need to evaluate how they behave. Prior work creates evaluations with crowdwork (which is time-consuming and expensive) or existing data sources (which are not always available). Here, we automatically generate evaluations with LMs. We explore approaches with varying amounts of human effort, from instructing LMs to write yes/no questions to making complex Winogender schemas with multiple stages of LM-based generation and filtering. Crowdworkers rate the examples as highly relevant and agree with 90-100% of labels, sometimes more so than corresponding human-written datasets. We generate 154 datasets and discover new cases of inverse scaling where LMs get worse with size. Larger LMs repeat back a dialog user's preferred answer ("sycophancy") and express greater desire to pursue concerning goals like resource acquisition and goal preservation. We also find some of the first examples of inverse scaling in RL from Human Feedback (RLHF), where more RLHF makes LMs worse. For example, RLHF makes LMs express stronger political views (on gun rights and immigration) and a greater desire to avoid shut down. Overall, LM-written evaluations are high-quality and let us quickly discover many novel LM behaviors.

We study algorithms for detecting and including glass objects in an optimization-based Simultaneous Localization and Mapping (SLAM) algorithm in this work. When LiDAR data is the primary exteroceptive sensory input, glass objects are not correctly registered. This occurs as the incident light primarily passes through the glass objects or reflects away from the source, resulting in inaccurate range measurements for glass surfaces. Consequently, the localization and mapping performance is impacted, thereby rendering navigation in such environments unreliable. Optimization-based SLAM solutions, which are also referred to as Graph SLAM, are widely regarded as state of the art. In this paper, we utilize a simple and computationally inexpensive glass detection scheme for detecting glass objects and present the methodology to incorporate the identified objects into the occupancy grid maintained by such an algorithm (Google Cartographer). We develop both local (submap level) and global algorithms for achieving the objective mentioned above and compare the maps produced by our method with those produced by an existing algorithm that utilizes particle filter based SLAM.

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.