We present a new perspective on loss minimization and the recent notion of Omniprediction through the lens of Outcome Indistingusihability. For a collection of losses and hypothesis class, omniprediction requires that a predictor provide a loss-minimization guarantee simultaneously for every loss in the collection compared to the best (loss-specific) hypothesis in the class. We present a generic template to learn predictors satisfying a guarantee we call Loss Outcome Indistinguishability. For a set of statistical tests--based on a collection of losses and hypothesis class--a predictor is Loss OI if it is indistinguishable (according to the tests) from Nature's true probabilities over outcomes. By design, Loss OI implies omniprediction in a direct and intuitive manner. We simplify Loss OI further, decomposing it into a calibration condition plus multiaccuracy for a class of functions derived from the loss and hypothesis classes. By careful analysis of this class, we give efficient constructions of omnipredictors for interesting classes of loss functions, including non-convex losses. This decomposition highlights the utility of a new multi-group fairness notion that we call calibrated multiaccuracy, which lies in between multiaccuracy and multicalibration. We show that calibrated multiaccuracy implies Loss OI for the important set of convex losses arising from Generalized Linear Models, without requiring full multicalibration. For such losses, we show an equivalence between our computational notion of Loss OI and a geometric notion of indistinguishability, formulated as Pythagorean theorems in the associated Bregman divergence. We give an efficient algorithm for calibrated multiaccuracy with computational complexity comparable to that of multiaccuracy. In all, calibrated multiaccuracy offers an interesting tradeoff point between efficiency and generality in the omniprediction landscape.

机器学习模型何时预测个人的未来，什么时候背诵个人的模式？在这项工作中，我们提出了这两种预测途径的区别，这些预测途径得到了理论，经验和规范性论点的支持。我们提案的中心是一个简单有效的统计测试家族，称为向后基线，它们证明了是否以及在何种程度上叙述了过去。我们的统计理论提供了解释向后基线的指导，建立了不同基准和熟悉的统计概念之间的等价。具体而言，我们从只有背景变量和系统的预测来审核预测系统作为黑匣子进行审核，以审核预测系统。从经验上讲，我们对纵向面板调查得出的不同预测任务的框架进行了评估，这表明将向后基线纳入机器学习实践的便捷性和有效性。

作为算法公平性的概念，多核算已被证明是一个强大而多才多艺的概念，其含义远远超出了其最初的意图。这个严格的概念 - 预测在丰富的相交子群中得到了很好的校准 - 以成本为代价提供了强大的保证：学习成型预测指标的计算和样本复杂性很高，并且随着类标签的数量而成倍增长。相比之下，可以更有效地实现多辅助性的放松概念，但是，仅假设单独使用多学历，就无法保证许多最可取的多核能概念。这种紧张局势提出了一个关键问题：我们能否以多核式式保证来学习预测因素，以与多审核级相称？在这项工作中，我们定义并启动了低度多核的研究。低度的多核净化定义了越来越强大的多组公平性概念的层次结构，这些概念跨越了多辅助性和极端的多核电的原始表述。我们的主要技术贡献表明，与公平性和准确性有关的多核算的关键特性实际上表现为低级性质。重要的是，我们表明，低度的数学振动可以比完整的多核电更有效。在多级设置中，实现低度多核的样品复杂性在完整的多核电上呈指数级（在类中）提高。我们的工作提供了令人信服的证据，表明低度多核能代表了一个最佳位置，将计算和样品效率配对，并提供了强大的公平性和准确性保证。

Artificial Intelligence (AI) has become commonplace to solve routine everyday tasks. Because of the exponential growth in medical imaging data volume and complexity, the workload on radiologists is steadily increasing. We project that the gap between the number of imaging exams and the number of expert radiologist readers required to cover this increase will continue to expand, consequently introducing a demand for AI-based tools that improve the efficiency with which radiologists can comfortably interpret these exams. AI has been shown to improve efficiency in medical-image generation, processing, and interpretation, and a variety of such AI models have been developed across research labs worldwide. However, very few of these, if any, find their way into routine clinical use, a discrepancy that reflects the divide between AI research and successful AI translation. To address the barrier to clinical deployment, we have formed MONAI Consortium, an open-source community which is building standards for AI deployment in healthcare institutions, and developing tools and infrastructure to facilitate their implementation. This report represents several years of weekly discussions and hands-on problem solving experience by groups of industry experts and clinicians in the MONAI Consortium. We identify barriers between AI-model development in research labs and subsequent clinical deployment and propose solutions. Our report provides guidance on processes which take an imaging AI model from development to clinical implementation in a healthcare institution. We discuss various AI integration points in a clinical Radiology workflow. We also present a taxonomy of Radiology AI use-cases. Through this report, we intend to educate the stakeholders in healthcare and AI (AI researchers, radiologists, imaging informaticists, and regulators) about cross-disciplinary challenges and possible solutions.

SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural networks as well as a PyTorch implementation of molecular dynamics. An optional integration with PyTorch Lightning and the Hydra configuration framework powers a flexible command-line interface. This makes SchNetPack 2.0 easily extendable with custom code and ready for complex training task such as generation of 3d molecular structures.

Generating realistic 3D worlds occupied by moving humans has many applications in games, architecture, and synthetic data creation. But generating such scenes is expensive and labor intensive. Recent work generates human poses and motions given a 3D scene. Here, we take the opposite approach and generate 3D indoor scenes given 3D human motion. Such motions can come from archival motion capture or from IMU sensors worn on the body, effectively turning human movement in a "scanner" of the 3D world. Intuitively, human movement indicates the free-space in a room and human contact indicates surfaces or objects that support activities such as sitting, lying or touching. We propose MIME (Mining Interaction and Movement to infer 3D Environments), which is a generative model of indoor scenes that produces furniture layouts that are consistent with the human movement. MIME uses an auto-regressive transformer architecture that takes the already generated objects in the scene as well as the human motion as input, and outputs the next plausible object. To train MIME, we build a dataset by populating the 3D FRONT scene dataset with 3D humans. Our experiments show that MIME produces more diverse and plausible 3D scenes than a recent generative scene method that does not know about human movement. Code and data will be available for research at https://mime.is.tue.mpg.de.

Synthetic data generation has recently gained widespread attention as a more reliable alternative to traditional data anonymization. The involved methods are originally developed for image synthesis. Hence, their application to the typically tabular and relational datasets from healthcare, finance and other industries is non-trivial. While substantial research has been devoted to the generation of realistic tabular datasets, the study of synthetic relational databases is still in its infancy. In this paper, we combine the variational autoencoder framework with graph neural networks to generate realistic synthetic relational databases. We then apply the obtained method to two publicly available databases in computational experiments. The results indicate that real databases' structures are accurately preserved in the resulting synthetic datasets, even for large datasets with advanced data types.

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning (MARL). The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall along the computational grid points. The model utilizes a wall eddy-viscosity formulation as the boundary condition, which is shown to provide better predictions of the mean velocity field, rather than the typical wall-shear stress formulation. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES (WMLES) of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow.

Multi-agent artificial intelligence research promises a path to develop intelligent technologies that are more human-like and more human-compatible than those produced by "solipsistic" approaches, which do not consider interactions between agents. Melting Pot is a research tool developed to facilitate work on multi-agent artificial intelligence, and provides an evaluation protocol that measures generalization to novel social partners in a set of canonical test scenarios. Each scenario pairs a physical environment (a "substrate") with a reference set of co-players (a "background population"), to create a social situation with substantial interdependence between the individuals involved. For instance, some scenarios were inspired by institutional-economics-based accounts of natural resource management and public-good-provision dilemmas. Others were inspired by considerations from evolutionary biology, game theory, and artificial life. Melting Pot aims to cover a maximally diverse set of interdependencies and incentives. It includes the commonly-studied extreme cases of perfectly-competitive (zero-sum) motivations and perfectly-cooperative (shared-reward) motivations, but does not stop with them. As in real-life, a clear majority of scenarios in Melting Pot have mixed incentives. They are neither purely competitive nor purely cooperative and thus demand successful agents be able to navigate the resulting ambiguity. Here we describe Melting Pot 2.0, which revises and expands on Melting Pot. We also introduce support for scenarios with asymmetric roles, and explain how to integrate them into the evaluation protocol. This report also contains: (1) details of all substrates and scenarios; (2) a complete description of all baseline algorithms and results. Our intention is for it to serve as a reference for researchers using Melting Pot 2.0.

安全至关重要的应用中神经网络（NNS）的患病率的增加，要求采用证明安全行为的方法。本文提出了一种向后的可及性方法，以安全验证神经反馈循环（NFLS），即具有NN控制策略的闭环系统。尽管最近的作品集中在远程达到NFL的安全认证策略上，但落后性能比远期策略具有优势，尤其是在避免障碍的情况下。先前的工作已经开发了用于无NNS系统的向后可及性分析的技术，但是由于其激活功能的非线性，反馈回路中的NNS存在唯一的问题，并且由于NN模型通常不可逆转。为了克服这些挑战，我们使用现有的NN分析工具有效地找到了对反射（BP）集的过度评估，即NN控制策略将将系统驱动到给定目标集的状态集。我们介绍了用于计算以馈电NN表示的控制策略的线性和非线性系统的BP过度评估的框架，并提出了计算有效的策略。我们使用各种模型的数值结果来展示所提出的算法，包括6D系统的安全认证。