The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design. However, the large size of the search space containing the candidates and the substantial computational cost of high-fidelity property prediction models makes screening practically challenging. In this work, we propose a general framework for constructing and optimizing a virtual screening (HTVS) pipeline that consists of multi-fidelity models. The central idea is to optimally allocate the computational resources to models with varying costs and accuracy to optimize the return-on-computational-investment (ROCI). Based on both simulated as well as real data, we demonstrate that the proposed optimal HTVS framework can significantly accelerate screening virtually without any degradation in terms of accuracy. Furthermore, it enables an adaptive operational strategy for HTVS, where one can trade accuracy for efficiency.

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.

Recent work has shown that machine learning (ML) models can be trained to accurately forecast the dynamics of unknown chaotic dynamical systems. Such ML models can be used to produce both short-term predictions of the state evolution and long-term predictions of the statistical patterns of the dynamics (``climate''). Both of these tasks can be accomplished by employing a feedback loop, whereby the model is trained to predict forward one time step, then the trained model is iterated for multiple time steps with its output used as the input. In the absence of mitigating techniques, however, this technique can result in artificially rapid error growth, leading to inaccurate predictions and/or climate instability. In this article, we systematically examine the technique of adding noise to the ML model input during training as a means to promote stability and improve prediction accuracy. Furthermore, we introduce Linearized Multi-Noise Training (LMNT), a regularization technique that deterministically approximates the effect of many small, independent noise realizations added to the model input during training. Our case study uses reservoir computing, a machine-learning method using recurrent neural networks, to predict the spatiotemporal chaotic Kuramoto-Sivashinsky equation. We find that reservoir computers trained with noise or with LMNT produce climate predictions that appear to be indefinitely stable and have a climate very similar to the true system, while reservoir computers trained without regularization are unstable. Compared with other types of regularization that yield stability in some cases, we find that both short-term and climate predictions from reservoir computers trained with noise or with LMNT are substantially more accurate. Finally, we show that the deterministic aspect of our LMNT regularization facilitates fast hyperparameter tuning when compared to training with noise.

DeepMind的游戏理论与多代理团队研究多学科学习的几个方面，从计算近似值到游戏理论中的基本概念，再到在富裕的空间环境中模拟社会困境，并在困难的团队协调任务中培训3-D类人动物。我们小组的一个签名目的是使用DeepMind在DeepMind中提供的资源和专业知识，以深入强化学习来探索复杂环境中的多代理系统，并使用这些基准来提高我们的理解。在这里，我们总结了我们团队的最新工作，并提出了一种分类法，我们认为这重点介绍了多代理研究中许多重要的开放挑战。

多限制攀岩机器人的运动计划必须考虑机器人的姿势，联合扭矩，以及它如何使用接触力与环境相互作用。本文着重于使用非传统运动来探索不可预测的环境（例如火星洞穴）的机器人运动计划。我们的机器人概念Reachbot使用可扩展和可伸缩的动臂作为四肢，在攀爬时实现了大型可伸缩度工作区。每个可扩展的动臂都由旨在抓住岩石表面的微生物抓地力封顶。 Reachbot利用其大型工作空间来绕过障碍物，裂缝和挑战地形。我们的计划方法必须具有多功能性，以适应可变的地形特征和鲁棒性，以减轻用刺抓握随机性质的风险。在本文中，我们引入了一种图形遍历算法，以根据适用于握把的可用地形特征选择一个离散的grasps序列。该离散的计划是由一个解耦运动计划者互补的，该计划者使用基于抽样的计划和顺序凸面编程的组合来考虑身体运动和最终效应器运动的交替阶段，以优化单个阶段。我们使用运动规划师在模拟的2D洞穴环境中计划轨迹，至少有95％的成功概率，并在基线轨迹上表现出改善的鲁棒性。最后，我们通过对2D平面原型进行实验来验证运动计划算法。

与人类合作需要迅速适应他们的个人优势，缺点和偏好。遗憾的是，大多数标准的多智能经纪增强学习技术，如自助（SP）或人口剧（PP），产生培训合作伙伴的代理商，并且对人类不完全概括。或者，研究人员可以使用行为克隆收集人体数据，培训人类模型，然后使用该模型培训“人类感知”代理（“行为克隆播放”或BCP）。虽然这种方法可以改善代理商的概括到新的人类共同球员，但它涉及首先收集大量人体数据的繁重和昂贵的步骤。在这里，我们研究如何培训与人类合作伙伴合作的代理的问题，而无需使用人类数据。我们认为这个问题的症结是制作各种培训伙伴。从竞争域中取得成功的多智能经纪人方法绘制灵感，我们发现令人惊讶的简单方法非常有效。我们培养我们的代理商合作伙伴作为对自行发行代理人口的最佳反应及其过去培训的过去检查点，这是我们呼叫虚构共同扮演（FCP）的方法。我们的实验专注于两位运动员协作烹饪模拟器，最近被提议作为与人类协调的挑战问题。我们发现，与新的代理商和人类合作伙伴配对时，FCP代理商会显着高于SP，PP和BCP。此外，人类还报告了强烈的主观偏好，以与所有基线与FCP代理合作。

Pennylane是用于量子计算机可区分编程的Python 3软件框架。该库为近期量子计算设备提供了统一的体系结构，支持量子和连续变化的范例。 Pennylane的核心特征是能够以与经典技术（例如反向传播）兼容的方式来计算变异量子电路的梯度。因此，Pennylane扩展了在优化和机器学习中常见的自动分化算法，以包括量子和混合计算。插件系统使该框架与任何基于门的量子模拟器或硬件兼容。我们为硬件提供商提供插件，包括Xanadu Cloud，Amazon Braket和IBM Quantum，允许Pennylane优化在公开访问的量子设备上运行。在古典方面，Pennylane与加速的机器学习库（例如Tensorflow，Pytorch，Jax和Autograd）接口。 Pennylane可用于优化变分的量子本素体，量子近似优化，量子机学习模型和许多其他应用。

The recent increase in public and academic interest in preserving biodiversity has led to the growth of the field of conservation technology. This field involves designing and constructing tools that utilize technology to aid in the conservation of wildlife. In this article, we will use case studies to demonstrate the importance of designing conservation tools with human-wildlife interaction in mind and provide a framework for creating successful tools. These case studies include a range of complexities, from simple cat collars to machine learning and game theory methodologies. Our goal is to introduce and inform current and future researchers in the field of conservation technology and provide references for educating the next generation of conservation technologists. Conservation technology not only has the potential to benefit biodiversity but also has broader impacts on fields such as sustainability and environmental protection. By using innovative technologies to address conservation challenges, we can find more effective and efficient solutions to protect and preserve our planet's resources.

A Digital Twin (DT) is a simulation of a physical system that provides information to make decisions that add economic, social or commercial value. The behaviour of a physical system changes over time, a DT must therefore be continually updated with data from the physical systems to reflect its changing behaviour. For resource-constrained systems, updating a DT is non-trivial because of challenges such as on-board learning and the off-board data transfer. This paper presents a framework for updating data-driven DTs of resource-constrained systems geared towards system health monitoring. The proposed solution consists of: (1) an on-board system running a light-weight DT allowing the prioritisation and parsimonious transfer of data generated by the physical system; and (2) off-board robust updating of the DT and detection of anomalous behaviours. Two case studies are considered using a production gas turbine engine system to demonstrate the digital representation accuracy for real-world, time-varying physical systems.

We consider infinite horizon Markov decision processes (MDPs) with fast-slow structure, meaning that certain parts of the state space move "fast" (and in a sense, are more influential) while other parts transition more "slowly." Such structure is common in real-world problems where sequential decisions need to be made at high frequencies, yet information that varies at a slower timescale also influences the optimal policy. Examples include: (1) service allocation for a multi-class queue with (slowly varying) stochastic costs, (2) a restless multi-armed bandit with an environmental state, and (3) energy demand response, where both day-ahead and real-time prices play a role in the firm's revenue. Models that fully capture these problems often result in MDPs with large state spaces and large effective time horizons (due to frequent decisions), rendering them computationally intractable. We propose an approximate dynamic programming algorithmic framework based on the idea of "freezing" the slow states, solving a set of simpler finite-horizon MDPs (the lower-level MDPs), and applying value iteration (VI) to an auxiliary MDP that transitions on a slower timescale (the upper-level MDP). We also extend the technique to a function approximation setting, where a feature-based linear architecture is used. On the theoretical side, we analyze the regret incurred by each variant of our frozen-state approach. Finally, we give empirical evidence that the frozen-state approach generates effective policies using just a fraction of the computational cost, while illustrating that simply omitting slow states from the decision modeling is often not a viable heuristic.