我们提出了一种基于标准化流动的机器学习方法，用于建模原子固体。我们的模型将一个分析的易诊断分布转换为目标固体，而无需进行地面真实样品进行培训。我们向赫尔莫霍尔茨自由能量估算报告为单立方和六角形冰，如解象水，以及截断的leennard-jones系统，并发现它们与文学价值观的良好协议以及既定基线方法的估计。我们进一步研究了结构性，并表明模型样品几乎与分子动力学所获得的模型难以区分。因此，我们的结果表明，标准化流动可以提供高质量的样品和固体的自由能估计，而无需多阶段或用于对晶体几何体施加的限制。

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.

Exploring the climate impacts of various anthropogenic emissions scenarios is key to making informed decisions for climate change mitigation and adaptation. State-of-the-art Earth system models can provide detailed insight into these impacts, but have a large associated computational cost on a per-scenario basis. This large computational burden has driven recent interest in developing cheap machine learning models for the task of climate model emulation. In this manuscript, we explore the efficacy of randomly wired neural networks for this task. We describe how they can be constructed and compare them to their standard feedforward counterparts using the ClimateBench dataset. Specifically, we replace the serially connected dense layers in multilayer perceptrons, convolutional neural networks, and convolutional long short-term memory networks with randomly wired dense layers and assess the impact on model performance for models with 1 million and 10 million parameters. We find average performance improvements of 4.2% across model complexities and prediction tasks, with substantial performance improvements of up to 16.4% in some cases. Furthermore, we find no significant difference in prediction speed between networks with standard feedforward dense layers and those with randomly wired layers. These findings indicate that randomly wired neural networks may be suitable direct replacements for traditional dense layers in many standard models.

Artificial intelligence methods including deep neural networks (DNN) can provide rapid molecular classification of tumors from routine histology with accuracy that matches or exceeds human pathologists. Discerning how neural networks make their predictions remains a significant challenge, but explainability tools help provide insights into what models have learned when corresponding histologic features are poorly defined. Here, we present a method for improving explainability of DNN models using synthetic histology generated by a conditional generative adversarial network (cGAN). We show that cGANs generate high-quality synthetic histology images that can be leveraged for explaining DNN models trained to classify molecularly-subtyped tumors, exposing histologic features associated with molecular state. Fine-tuning synthetic histology through class and layer blending illustrates nuanced morphologic differences between tumor subtypes. Finally, we demonstrate the use of synthetic histology for augmenting pathologist-in-training education, showing that these intuitive visualizations can reinforce and improve understanding of histologic manifestations of tumor biology.

Out-of-distribution generalization (OODG) is a longstanding challenge for neural networks. This challenge is quite apparent in tasks with well-defined variables and rules, where explicit use of the rules could solve problems independently of the particular values of the variables, but networks tend to be tied to the range of values sampled in their training data. Large transformer-based language models have pushed the boundaries on how well neural networks can solve previously unseen problems, but their complexity and lack of clarity about the relevant content in their training data obfuscates how they achieve such robustness. As a step toward understanding how transformer-based systems generalize, we explore the question of OODG in small scale transformers trained with examples from a known distribution. Using a reasoning task based on the puzzle Sudoku, we show that OODG can occur on a complex problem if the training set includes examples sampled from the whole distribution of simpler component tasks. Successful generalization depends on carefully managing positional alignment when absolute position encoding is used, but we find that suppressing sensitivity to absolute positions overcomes this limitation. Taken together our results represent a small step toward understanding and promoting systematic generalization in transformers.

Large language models have recently shown promising progress in mathematical reasoning when fine-tuned with human-generated sequences walking through a sequence of solution steps. However, the solution sequences are not formally structured and the resulting model-generated sequences may not reflect the kind of systematic reasoning we might expect an expert human to produce. In this paper, we study how to build stronger reasoning capability in language models using the idea of relational abstractions. We introduce new types of sequences that more explicitly provide an abstract characterization of the transitions through intermediate solution steps to the goal state. We find that models that are supplied with such sequences as prompts can solve tasks with a significantly higher accuracy, and models that are trained to produce such sequences solve problems better than those that are trained with previously used human-generated sequences and other baselines. Our work thus takes several steps toward elucidating and improving how language models perform on tasks requiring multi-step mathematical reasoning.

使用相对比心脏磁共振成像（PC-CMR）进行的流量分析可以量化用于评估心血管功能的重要参数。该分析的重要部分是鉴定正确的CMR视图和质量控制（QC），以检测可能影响流量定量的伪像。我们提出了一个新型的基于深度学习的框架，用于对完整CMR扫描的流量进行完全自动化的分析，该框架首先使用两个顺序卷积神经网络进行这些视图选择和QC步骤，然后进行自动主动脉和肺动脉分段，以实现对量化的量化。钥匙流参数。对于观察分类和QC，获得了0.958和0.914的精度值。对于细分，骰子分数为$> $ 0.969，而平淡的altman情节表示手动和自动峰流量值之间的一致性很高。此外，我们在外部验证数据集上测试了管道，结果表明管道的鲁棒性。这项工作是使用由986例病例组成的多生临床数据进行的，表明在临床环境中使用该管道的潜力。

通用数据模型解决了标准化电子健康记录（EHR）数据的许多挑战，但无法将其集成深度表型所需的资源。开放的生物学和生物医学本体论（OBO）铸造本体论提供了可用于生物学知识的语义计算表示，并能够整合多种生物医学数据。但是，将EHR数据映射到OBO Foundry本体论需要大量的手动策展和域专业知识。我们介绍了一个框架，用于将观察性医学成果合作伙伴关系（OMOP）标准词汇介绍给OBO铸造本体。使用此框架，我们制作了92,367条条件，8,615种药物成分和10,673个测量结果的映射。域专家验证了映射准确性，并且在24家医院进行检查时，映射覆盖了99％的条件和药物成分和68％的测量结果。最后，我们证明OMOP2OBO映射可以帮助系统地识别可能受益于基因检测的未诊断罕见病患者。

我们提出了一种新颖的方法，用于生成语音音频和单个“身份”图像的高分辨率视频。我们的方法基于卷积神经网络模型，该模型结合了预训练的样式Gener。我们将每个帧建模为Stylegan潜在空间中的一个点，以便视频对应于潜在空间的轨迹。培训网络分为两个阶段。第一阶段是根据语音话语调节潜在空间中的轨迹。为此，我们使用现有的编码器倒转发电机，将每个视频框架映射到潜在空间中。我们训练一个经常性的神经网络，以从语音话语绘制到图像发生器潜在空间中的位移。这些位移是相对于从训练数据集中所描绘的个体选择的身份图像的潜在空间的反向预测的。在第二阶段，我们通过在单个图像或任何选择的身份的简短视频上调整图像生成器来提高生成视频的视觉质量。我们对标准度量（PSNR，SSIM，FID和LMD）的模型进行评估，并表明它在两个常用数据集之一上的最新方法明显优于最新的最新方法，另一方面给出了可比的性能。最后，我们报告了验证模型组成部分的消融实验。可以在https://mohammedalghamdi.github.io/talking-heads-acm-mm上找到实验的代码和视频

计量经济学和机器学习中的各种问题，包括仪器变量回归和钟声残留最小化，可以表达为满足一组条件矩限制（CMR）。我们得出了满足CMR的一般游戏理论策略，该策略可扩展到非线性问题，可与基于梯度的优化相提并论，并且能够考虑有限的样本不确定性。我们恢复了Dikkala等人的方法。和Dai等。作为我们一般框架的特殊情况，请先详细介绍各种扩展，以及如何有效地解决CMR定义的游戏。