我们提供了证据表明，学到的密度功能理论（``dft'）的力场已准备好进行基态催化剂发现。我们的关键发现是，尽管预测的力与地面真相有很大差异，但使用从超过50 \％的评估系统中使用RPBE功能的能量与使用RPBE功能相似或较低能量的力量的力量与使用RPBE功能相似或较低的力量放松。这具有令人惊讶的含义，即学习的潜力可能已经准备好在挑战性的催化系统中替换DFT，例如在Open Catalyst 2020数据集中发现的电位。此外，我们表明，在局部谐波能量表面上具有与目标DFT能量相同的局部谐波能量表面训练的力场也能够在50 \％的情况下找到较低或相似的能量结构。与在真实能量和力量训练的标准模型相比，这种``简易电位''的收敛步骤更少，这进一步加速了计算。它的成功说明了一个关键：即使模型具有高力误差，学到的电位也可以定位能量最小值。结构优化的主要要求仅仅是学到的电位具有正确的最小值。由于学到的电位与系统大小的速度快速且尺寸为线性，因此我们的结果开辟了快速找到大型系统基础状态的可能性。

具有经典数字求解器的湍流模拟需要非常高分辨率的网格来准确地解决动态。在这里，我们以低空间和时间分辨率培训学习模拟器，以捕获高分辨率产生的湍流动态。我们表明我们所提出的模型可以比各种科学相关指标的相同低分辨率的经典数字求解器更准确地模拟湍流动态。我们的模型从数据训练结束到底，能够以低分辨率学习一系列挑战性的混乱和动态动态，包括最先进的雅典娜++发动机产生的轨迹。我们表明，我们的更简单，通用体系结构优于来自所学到的湍流模拟文献的各种专业的湍流特异性架构。一般来说，我们看到学习的模拟器产生不稳定的轨迹;但是，我们表明调整训练噪音和时间下采样解决了这个问题。我们还发现，虽然超出培训分配的泛化是学习模型，训练噪声，卷积架构以及增加损失约束的挑战。广泛地，我们得出的结论是，我们所知的模拟器优于传统的求解器在较粗糙的网格上运行，并强调简单的设计选择可以提供稳定性和鲁棒的泛化。

培训大型神经网络架构的快速增长带来了对划分策略的需要，例如通过使用数据，模型或管道并行性。通过程序基元越来越多地支持这些方法，但识别有效的分区策略需要昂贵的实验和专业知识。我们介绍了自动分区器的原型，它无缝集成到现有的编译器和现有用户工作流中。我们的分区使SPMD风格的并行性能够包含数据并行性和参数/激活分片。通过归纳策略和在平台独立的分区IR中搜索的组合，Automap可以恢复用于变压器层的专家分区策略，如Megatron分片。

Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our framework-which we term "Graph Network-based Simulators" (GNS)-represents the state of a physical system with particles, expressed as nodes in a graph, and computes dynamics via learned message-passing. Our results show that our model can generalize from single-timestep predictions with thousands of particles during training, to different initial conditions, thousands of timesteps, and at least an order of magnitude more particles at test time. Our model was robust to hyperparameter choices across various evaluation metrics: the main determinants of long-term performance were the number of message-passing steps, and mitigating the accumulation of error by corrupting the training data with noise. Our GNS framework advances the state-of-the-art in learned physical simulation, and holds promise for solving a wide range of complex forward and inverse problems.

Accurate determination of a small molecule candidate (ligand) binding pose in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ignore the pocket flexibility of protein, while the more accurate pose generation using molecular dynamics is hindered by slow protein dynamics. We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. The 3T conformation structures we generate are closer to experimental co-crystal structures than those generated by docking software, and more importantly achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. 3T structure transformation is decoupled from the system physics, making future usage in other computational scientific domains possible.

Adversarial imitation learning (AIL) has become a popular alternative to supervised imitation learning that reduces the distribution shift suffered by the latter. However, AIL requires effective exploration during an online reinforcement learning phase. In this work, we show that the standard, naive approach to exploration can manifest as a suboptimal local maximum if a policy learned with AIL sufficiently matches the expert distribution without fully learning the desired task. This can be particularly catastrophic for manipulation tasks, where the difference between an expert and a non-expert state-action pair is often subtle. We present Learning from Guided Play (LfGP), a framework in which we leverage expert demonstrations of multiple exploratory, auxiliary tasks in addition to a main task. The addition of these auxiliary tasks forces the agent to explore states and actions that standard AIL may learn to ignore. Additionally, this particular formulation allows for the reusability of expert data between main tasks. Our experimental results in a challenging multitask robotic manipulation domain indicate that LfGP significantly outperforms both AIL and behaviour cloning, while also being more expert sample efficient than these baselines. To explain this performance gap, we provide further analysis of a toy problem that highlights the coupling between a local maximum and poor exploration, and also visualize the differences between the learned models from AIL and LfGP.

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

The Covid-19 pandemic induced a vast increase in adolescents diagnosed with eating disorders and hospitalized due to eating disorders. This immense growth stemmed partially from the stress of the pandemic but also from increased exposure to content that promotes eating disorders via social media, which, within the last decade, has become plagued by pro-eating disorder content. This study aimed to create a deep learning model capable of determining whether a given social media post promotes eating disorders based solely on image data. Tweets from hashtags that have been documented to promote eating disorders along with tweets from unrelated hashtags were collected. After prepossessing, these images were labeled as either pro-eating disorder or not based on which Twitter hashtag they were scraped from. Several deep-learning models were trained on the scraped dataset and were evaluated based on their accuracy, F1 score, precision, and recall. Ultimately, the vision transformer model was determined to be the most accurate, attaining an F1 score of 0.877 and an accuracy of 86.7% on the test set. The model, which was applied to unlabeled Twitter image data scraped from "#selfie", uncovered seasonal fluctuations in the relative abundance of pro-eating disorder content, which reached its peak in the summertime. These fluctuations correspond not only to the seasons, but also to stressors, such as the Covid-19 pandemic. Moreover, the Twitter image data indicated that the relative amount of pro-eating disorder content has been steadily rising over the last five years and is likely to continue increasing in the future.

We introduce a pivot for exact selective inference with randomization. Not only does our pivot lead to exact inference in Gaussian regression models, but it is also available in closed form. We reduce the problem of exact selective inference to a bivariate truncated Gaussian distribution. By doing so, we give up some power that is achieved with approximate inference in Panigrahi and Taylor (2022). Yet we always produce narrower confidence intervals than a closely related data-splitting procedure. For popular instances of Gaussian regression, this price -- in terms of power -- in exchange for exact selective inference is demonstrated in simulated experiments and in an HIV drug resistance analysis.

Using geometric landmarks like lines and planes can increase navigation accuracy and decrease map storage requirements compared to commonly-used LiDAR point cloud maps. However, landmark-based registration for applications like loop closure detection is challenging because a reliable initial guess is not available. Global landmark matching has been investigated in the literature, but these methods typically use ad hoc representations of 3D line and plane landmarks that are not invariant to large viewpoint changes, resulting in incorrect matches and high registration error. To address this issue, we adopt the affine Grassmannian manifold to represent 3D lines and planes and prove that the distance between two landmarks is invariant to rotation and translation if a shift operation is performed before applying the Grassmannian metric. This invariance property enables the use of our graph-based data association framework for identifying landmark matches that can subsequently be used for registration in the least-squares sense. Evaluated on a challenging landmark matching and registration task using publicly-available LiDAR datasets, our approach yields a 1.7x and 3.5x improvement in successful registrations compared to methods that use viewpoint-dependent centroid and "closest point" representations, respectively.