人工智能将人工智能融入临床工作流程需要可靠且强大的模型。鲁棒性的主要特征是可重复性。在不评估模型重复性的情况下，给予分类性能很多，导致在实践中不可用的模型开发。在这项工作中，我们评估了在同一访问期间获得的同一患者的四种模型类型的可重复性。我们研究了三个医学图像分析任务的二进制，多级，序数和回归模型的性能：宫颈癌筛查，乳房密度估计和早产分类视网膜病变。此外，我们评估采样蒙特卡罗辍学预测在分类性能和可重复性上的测试时间的影响。利用Monte Carlo预测，为二元，多级和序数模型的所有任务的重复性显着提高，导致平均减少95％协议限额17％的分数。

We introduce Argoverse 2 (AV2) - a collection of three datasets for perception and forecasting research in the self-driving domain. The annotated Sensor Dataset contains 1,000 sequences of multimodal data, encompassing high-resolution imagery from seven ring cameras, and two stereo cameras in addition to lidar point clouds, and 6-DOF map-aligned pose. Sequences contain 3D cuboid annotations for 26 object categories, all of which are sufficiently-sampled to support training and evaluation of 3D perception models. The Lidar Dataset contains 20,000 sequences of unlabeled lidar point clouds and map-aligned pose. This dataset is the largest ever collection of lidar sensor data and supports self-supervised learning and the emerging task of point cloud forecasting. Finally, the Motion Forecasting Dataset contains 250,000 scenarios mined for interesting and challenging interactions between the autonomous vehicle and other actors in each local scene. Models are tasked with the prediction of future motion for "scored actors" in each scenario and are provided with track histories that capture object location, heading, velocity, and category. In all three datasets, each scenario contains its own HD Map with 3D lane and crosswalk geometry - sourced from data captured in six distinct cities. We believe these datasets will support new and existing machine learning research problems in ways that existing datasets do not. All datasets are released under the CC BY-NC-SA 4.0 license.

Algorithms that involve both forecasting and optimization are at the core of solutions to many difficult real-world problems, such as in supply chains (inventory optimization), traffic, and in the transition towards carbon-free energy generation in battery/load/production scheduling in sustainable energy systems. Typically, in these scenarios we want to solve an optimization problem that depends on unknown future values, which therefore need to be forecast. As both forecasting and optimization are difficult problems in their own right, relatively few research has been done in this area. This paper presents the findings of the ``IEEE-CIS Technical Challenge on Predict+Optimize for Renewable Energy Scheduling," held in 2021. We present a comparison and evaluation of the seven highest-ranked solutions in the competition, to provide researchers with a benchmark problem and to establish the state of the art for this benchmark, with the aim to foster and facilitate research in this area. The competition used data from the Monash Microgrid, as well as weather data and energy market data. It then focused on two main challenges: forecasting renewable energy production and demand, and obtaining an optimal schedule for the activities (lectures) and on-site batteries that lead to the lowest cost of energy. The most accurate forecasts were obtained by gradient-boosted tree and random forest models, and optimization was mostly performed using mixed integer linear and quadratic programming. The winning method predicted different scenarios and optimized over all scenarios jointly using a sample average approximation method.

A long-standing goal of machine-learning-based protein engineering is to accelerate the discovery of novel mutations that improve the function of a known protein. We introduce a sampling framework for evolving proteins in silico that supports mixing and matching a variety of unsupervised models, such as protein language models, and supervised models that predict protein function from sequence. By composing these models, we aim to improve our ability to evaluate unseen mutations and constrain search to regions of sequence space likely to contain functional proteins. Our framework achieves this without any model fine-tuning or re-training by constructing a product of experts distribution directly in discrete protein space. Instead of resorting to brute force search or random sampling, which is typical of classic directed evolution, we introduce a fast MCMC sampler that uses gradients to propose promising mutations. We conduct in silico directed evolution experiments on wide fitness landscapes and across a range of different pre-trained unsupervised models, including a 650M parameter protein language model. Our results demonstrate an ability to efficiently discover variants with high evolutionary likelihood as well as estimated activity multiple mutations away from a wild type protein, suggesting our sampler provides a practical and effective new paradigm for machine-learning-based protein engineering.

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.

Large language models (LLMs) have been shown to be able to perform new tasks based on a few demonstrations or natural language instructions. While these capabilities have led to widespread adoption, most LLMs are developed by resource-rich organizations and are frequently kept from the public. As a step towards democratizing this powerful technology, we present BLOOM, a 176B-parameter open-access language model designed and built thanks to a collaboration of hundreds of researchers. BLOOM is a decoder-only Transformer language model that was trained on the ROOTS corpus, a dataset comprising hundreds of sources in 46 natural and 13 programming languages (59 in total). We find that BLOOM achieves competitive performance on a wide variety of benchmarks, with stronger results after undergoing multitask prompted finetuning. To facilitate future research and applications using LLMs, we publicly release our models and code under the Responsible AI License.

机器学习潜力是分子模拟的重要工具，但是由于缺乏高质量数据集来训练它们的发展，它们的开发阻碍了它们。我们描述了Spice数据集，这是一种新的量子化学数据集，用于训练与模拟与蛋白质相互作用的药物样的小分子相关的潜在。它包含超过110万个小分子，二聚体，二肽和溶剂化氨基酸的构象。它包括15个元素，带电和未充电的分子以及广泛的共价和非共价相互作用。它提供了在{\ omega} b97m-d3（bj）/def2-tzVPPD理论水平以及其他有用的数量（例如多极矩和键阶）上计算出的力和能量。我们在其上训练一组机器学习潜力，并证明它们可以在化学空间的广泛区域中实现化学精度。它可以作为创建可转移的，准备使用潜在功能用于分子模拟的宝贵资源。

动态磁共振成像（MRI）是一种流行的医学成像技术，可生成组织和器官内部对比度材料流动的图像序列。但是，仅在少数可行性研究中证明了它在通过食道运动中的成像运动中的应用，并且相对尚未探索。在这项工作中，我们提出了一个称为力学的MRI（MRI-MEC）的计算框架，该计算框架增强了该能力，从而增加了动态MRI在诊断食管疾病中的适用性。菠萝汁用作动态MRI的吞咽对比材料，MRI图像序列被用作MRI-MECH的输入。 MRI-MECH将食道建模为柔性的一维管，弹性管壁遵循线性管定律。然后，通过一维质量和动量保护方程式，通过食道流动。这些方程是使用物理信息的神经网络（PINN）求解的。 PINN最大程度地减少了MRI测量和模型预测之间的差异，以确保始终遵循流体流量问题的物理。 MRI-Mech计算了食管转运期间的流体速度和压力，并通过计算壁刚度和主动弛豫来估计食道健康的机械健康。此外，MRI-Mech预测了在排空过程中有关下食管下括约肌的缺失信息，这证明了其适用于缺少数据或图像分辨率差的方案。除了基于食管机械健康的定量估计值来改善临床决策外，MRI-MECH还可以增强用于应用其他医学成像方式以增强其功能。

在线自主代理能够利用各种潜在的任务知识来源；但是，目前的方法总是只关注一两个。在这里，我们调查了利用多样化知识源以一记模拟的家用移动机器人的新任务学习的挑战和影响。在SOAR认知体系结构中开发的最终代理使用以下域和任务知识来源：与环境的互动，任务执行和规划知识，人类自然语言指导以及从大语言模型（GPT-3）检索到的响应。我们探讨了这些知识来源的不同贡献，并在学习正确的任务知识，人力工作量和计算成本方面评估了不同组合的性能。结合所有来源的结果表明，整合可以在计算成本和人力工作量方面改善一声任务学习。

在本文中，我们介绍了SynkB，这是一种自动提取化学合成方案的知识库。类似于专有化学数据库，例如Reaxsys，SynkB允许化学家检索有关合成程序的结构化知识。通过利用自然语言处理程序文本的最新进展，SynkB支持有关反应条件的更灵活的查询，因此有可能帮助化学家在设计新的合成路线时搜索相关反应中使用的条件。使用定制的变压器模型从美国和欧盟专利中描述的600万个合成程序中自动提取信息，我们表明，在许多查询中，SynkB的召回率高于ReaxSys，同时保持高精度。我们计划使SynkB作为开源工具可用；相反，专有化学数据库需要昂贵的订阅。