TRISTRUCCUCTIONATIOPIC（TRISO）涂层颗粒燃料是强大的核燃料，并确定其可靠性对于先进的核技术的成功至关重要。然而，Triso失效概率很小，相关的计算模型很昂贵。我们使用耦合的主动学习，多尺度建模和子集模拟来估计使用几个1D和2D模型的Triso燃料的故障概率。通过多尺度建模，我们用来自两个低保真（LF）模型的信息融合，取代了昂贵的高保真（HF）模型评估。对于1D TRISO模型，我们考虑了三种多倍性建模策略：仅克里格，Kriging LF预测加克里格校正，深神经网络（DNN）LF预测加克里格校正。虽然这些多尺度建模策略的结果令人满意地比较了从两个LF模型中使用信息融合的策略，但是通常常常称为HF模型。接下来，对于2D Triso模型，我们考虑了两个多倍性建模策略：DNN LF预测加克里格校正（数据驱动）和1D Triso LF预测加克里格校正（基于物理学）。正如所预期的那样，基于物理的策略一直需要对HF模型的最少的呼叫。然而，由于DNN预测是瞬时的，数据驱动的策略具有较低的整体模拟时间，并且1D Triso模型需要不可忽略的模拟时间。

The lack of standardization is a prominent issue in magnetic resonance (MR) imaging. This often causes undesired contrast variations due to differences in hardware and acquisition parameters. In recent years, MR harmonization using image synthesis with disentanglement has been proposed to compensate for the undesired contrast variations. Despite the success of existing methods, we argue that three major improvements can be made. First, most existing methods are built upon the assumption that multi-contrast MR images of the same subject share the same anatomy. This assumption is questionable since different MR contrasts are specialized to highlight different anatomical features. Second, these methods often require a fixed set of MR contrasts for training (e.g., both Tw-weighted and T2-weighted images must be available), which limits their applicability. Third, existing methods generally are sensitive to imaging artifacts. In this paper, we present a novel approach, Harmonization with Attention-based Contrast, Anatomy, and Artifact Awareness (HACA3), to address these three issues. We first propose an anatomy fusion module that enables HACA3 to respect the anatomical differences between MR contrasts. HACA3 is also robust to imaging artifacts and can be trained and applied to any set of MR contrasts. Experiments show that HACA3 achieves state-of-the-art performance under multiple image quality metrics. We also demonstrate the applicability of HACA3 on downstream tasks with diverse MR datasets acquired from 21 sites with different field strengths, scanner platforms, and acquisition protocols.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.63% of the time, while achieving a 1387x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 87,045 unique configurations.

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.

我们考虑在重复的未知游戏中进行规避风险的学习，在这种游戏中，代理商的目标是最大程度地减少其个人产生高成本的风险。具体而言，代理商使用处于风险的条件值（CVAR）作为风险措施，并以每集选定动作的成本值的形式依靠强盗反馈来估算其CVAR值并更新其动作。使用匪徒反馈来估计CVAR的一个主要挑战是，代理只能访问其自身的成本值，但是，这取决于所有代理的行为。为了应对这一挑战，我们提出了一种新的规避风险的学习算法，并利用有关成本价值的完整历史信息。我们表明，该算法实现了子线性的遗憾，并匹配了文献中最著名的算法。我们为欧洲大师游戏提供了数值实验，该游戏表明我们的方法表现优于现有方法。

关于自适应梯度方法等自适应梯度方法等训练动力的知之甚少。在本文中，我们阐明了这些算法在全批处理和足够大的批处理设置中的行为。具体而言，我们从经验上证明，在全批训练中，预处理的Hessian的最大特征值通常在某个数值下平衡 - 梯度下降算法的稳定性阈值。对于带有步长$ \ eta $和$ \ beta_1 = 0.9 $的Adam，此稳定性阈值为$ 38/\ eta $。在Minibatch培训期间发生了类似的影响，尤其是随着批处理大小的增长。然而，即使自适应方法在``稳定性的自适应边缘''（AEOS）上训练，但它们在该制度中的行为与EOS的非自适应方法的行为有很大不同。 EOS处的非自适应算法被阻止进入损失景观的高曲率区域，而AEOS的自适应梯度方法可以继续前进到高外观区域，同时适应预先调节器以补偿。我们的发现可以成为社区对深度学习中适应性梯度方法的未来理解的基础。

计算催化和机器学习社区在开发用于催化剂发现和设计的机器学习模型方面取得了长足的进步。然而，跨越催化的化学空间的一般机器学习潜力仍然无法触及。一个重大障碍是在广泛的材料中获得访问培训数据的访问。缺乏数据的一类重要材料是氧化物，它抑制模型无法更广泛地研究氧气进化反应和氧化物电催化。为了解决这个问题，我们开发了开放的催化剂2022（OC22）数据集，包括62,521个密度功能理论（DFT）放松（〜9,884,504个单点计算），遍及一系列氧化物材料，覆盖范围，覆盖率和吸附物（ *H， *o， *o， *o， *o， *o， * n， *c， *ooh， *oh， *oh2， *o2， *co）。我们定义广义任务，以预测催化过程中适用的总系统能量，发展几个图神经网络的基线性能（Schnet，Dimenet ++，Forcenet，Spinconv，Painn，Painn，Gemnet-DT，Gemnet-DT，Gemnet-OC），并提供预先定义的数据集分割以建立明确的基准，以实现未来的努力。对于所有任务，我们研究组合数据集是否会带来更好的结果，即使它们包含不同的材料或吸附物。具体而言，我们在Open Catalyst 2020（OC20）数据集和OC22上共同训练模型，或OC22上的微调OC20型号。在最一般的任务中，Gemnet-OC看到通过微调来提高了约32％的能量预测，通过联合训练的力预测提高了约9％。令人惊讶的是，OC20和较小的OC22数据集的联合培训也将OC20的总能量预测提高了约19％。数据集和基线模型是开源的，公众排行榜将遵循，以鼓励社区的持续发展，以了解总能源任务和数据。

语言模型既展示了定量的改进，又展示了新的定性功能，随着规模的增加。尽管它们具有潜在的变革性影响，但这些新能力的特征却很差。为了为未来的研究提供信息，为破坏性的新模型能力做准备，并改善社会有害的效果，至关重要的是，我们必须了解目前和近乎未来的能力和语言模型的局限性。为了应对这一挑战，我们介绍了超越模仿游戏基准（Big Bench）。 Big Bench目前由204个任务组成，由132家机构的442位作者贡献。任务主题是多样的，从语言学，儿童发展，数学，常识性推理，生物学，物理学，社会偏见，软件开发等等。 Big-Bench专注于被认为超出当前语言模型的功能的任务。我们评估了OpenAI的GPT型号，Google内部密集变压器体系结构和大型基础上的开关稀疏变压器的行为，跨越了数百万到数十亿个参数。此外，一个人类专家评估者团队执行了所有任务，以提供强大的基准。研究结果包括：模型性能和校准都随规模改善，但绝对的术语（以及与评估者的性能相比）；在模型类中的性能非常相似，尽管带有稀疏性。逐渐和预测的任务通常涉及大量知识或记忆成分，而在临界规模上表现出“突破性”行为的任务通常涉及多个步骤或组成部分或脆性指标；社交偏见通常会随着含糊不清的环境而随着规模而增加，但这可以通过提示来改善。

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.

We present the interpretable meta neural ordinary differential equation (iMODE) method to rapidly learn generalizable (i.e., not parameter-specific) dynamics from trajectories of multiple dynamical systems that vary in their physical parameters. The iMODE method learns meta-knowledge, the functional variations of the force field of dynamical system instances without knowing the physical parameters, by adopting a bi-level optimization framework: an outer level capturing the common force field form among studied dynamical system instances and an inner level adapting to individual system instances. A priori physical knowledge can be conveniently embedded in the neural network architecture as inductive bias, such as conservative force field and Euclidean symmetry. With the learned meta-knowledge, iMODE can model an unseen system within seconds, and inversely reveal knowledge on the physical parameters of a system, or as a Neural Gauge to "measure" the physical parameters of an unseen system with observed trajectories. We test the validity of the iMODE method on bistable, double pendulum, Van der Pol, Slinky, and reaction-diffusion systems.