机器学习（ML）模型与它们在分子动力学研究中的有用性相反，作为反应屏障搜索的替代潜力，成功的成功有限。这是由于化学空间相关过渡状态区域中训练数据的稀缺性。当前，用于培训小分子系统上的ML模型的可用数据集几乎仅包含在平衡处或附近的配置。在这项工作中，我们介绍了包含960万密度函数理论（DFT）的数据集过渡1X的计算，对WB97X/6-31G（D）理论水平的反应途径上和周围的分子构型的力和能量计算。数据是通过在10K反应上以DFT运行轻度弹性带（NEB）计算而生成的，同时保存中间计算。我们在Transition1x上训练最先进的等效图形消息通讯神经网络模型，并在流行的ANI1X和QM9数据集上进行交叉验证。我们表明，ML模型不能仅通过迄今为止流行的基准数据集进行过渡状态区域的特征。 Transition1x是一种新的具有挑战性的基准，它将为开发下一代ML力场提供一个重要的步骤，该电场也远离平衡配置和反应性系统。

机器学习（ML）模型与它们在分子动力学研究中的有用性相反，作为反应屏障搜索的替代潜力，成功的成功有限。这是由于化学空间相关过渡状态区域中训练数据的稀缺性。当前，用于培训小分子系统上的ML模型的可用数据集几乎仅包含在平衡处或附近的配置。在这项工作中，我们介绍了包含960万密度函数理论（DFT）的数据集过渡1X的计算，对WB97X/6-31G（D）理论水平的反应途径上和周围的分子构型的力和能量计算。数据是通过在10K反应上以DFT运行轻度弹性带（NEB）计算而生成的，同时保存中间计算。我们在Transition1x上训练最先进的等效图形消息通讯神经网络模型，并在流行的ANI1X和QM9数据集上进行交叉验证。我们表明，ML模型不能仅通过迄今为止流行的基准数据集进行过渡状态区域的特征。 Transition1x是一种新的具有挑战性的基准，它将为开发下一代ML力场提供一个重要的步骤，该电场也远离平衡配置和反应性系统。

We present a novel hybrid learning method, HyLEAR, for solving the collision-free navigation problem for self-driving cars in POMDPs. HyLEAR leverages interposed learning to embed knowledge of a hybrid planner into a deep reinforcement learner to faster determine safe and comfortable driving policies. In particular, the hybrid planner combines pedestrian path prediction and risk-aware path planning with driving-behavior rule-based reasoning such that the driving policies also take into account, whenever possible, the ride comfort and a given set of driving-behavior rules. Our experimental performance analysis over the CARLA-CTS1 benchmark of critical traffic scenarios revealed that HyLEAR can significantly outperform the selected baselines in terms of safety and ride comfort.

Purpose: Tracking the 3D motion of the surgical tool and the patient anatomy is a fundamental requirement for computer-assisted skull-base surgery. The estimated motion can be used both for intra-operative guidance and for downstream skill analysis. Recovering such motion solely from surgical videos is desirable, as it is compliant with current clinical workflows and instrumentation. Methods: We present Tracker of Anatomy and Tool (TAToo). TAToo jointly tracks the rigid 3D motion of patient skull and surgical drill from stereo microscopic videos. TAToo estimates motion via an iterative optimization process in an end-to-end differentiable form. For robust tracking performance, TAToo adopts a probabilistic formulation and enforces geometric constraints on the object level. Results: We validate TAToo on both simulation data, where ground truth motion is available, as well as on anthropomorphic phantom data, where optical tracking provides a strong baseline. We report sub-millimeter and millimeter inter-frame tracking accuracy for skull and drill, respectively, with rotation errors below 1{\deg}. We further illustrate how TAToo may be used in a surgical navigation setting. Conclusion: We present TAToo, which simultaneously tracks the surgical tool and the patient anatomy in skull-base surgery. TAToo directly predicts the motion from surgical videos, without the need of any markers. Our results show that the performance of TAToo compares favorably to competing approaches. Future work will include fine-tuning of our depth network to reach a 1 mm clinical accuracy goal desired for surgical applications in the skull base.

Machine learning (ML) models can leak information about users, and differential privacy (DP) provides a rigorous way to bound that leakage under a given budget. This DP budget can be regarded as a new type of compute resource in workloads of multiple ML models training on user data. Once it is used, the DP budget is forever consumed. Therefore, it is crucial to allocate it most efficiently to train as many models as possible. This paper presents the scheduler for privacy that optimizes for efficiency. We formulate privacy scheduling as a new type of multidimensional knapsack problem, called privacy knapsack, which maximizes DP budget efficiency. We show that privacy knapsack is NP-hard, hence practical algorithms are necessarily approximate. We develop an approximation algorithm for privacy knapsack, DPK, and evaluate it on microbenchmarks and on a new, synthetic private-ML workload we developed from the Alibaba ML cluster trace. We show that DPK: (1) often approaches the efficiency-optimal schedule, (2) consistently schedules more tasks compared to a state-of-the-art privacy scheduling algorithm that focused on fairness (1.3-1.7x in Alibaba, 1.0-2.6x in microbenchmarks), but (3) sacrifices some level of fairness for efficiency. Therefore, using DPK, DP ML operators should be able to train more models on the same amount of user data while offering the same privacy guarantee to their users.

The cooperation of a human pilot with an autonomous agent during flight control realizes parallel autonomy. A parallel-autonomous system acts as a guardian that significantly enhances the robustness and safety of flight operations in challenging circumstances. Here, we propose an air-guardian concept that facilitates cooperation between an artificial pilot agent and a parallel end-to-end neural control system. Our vision-based air-guardian system combines a causal continuous-depth neural network model with a cooperation layer to enable parallel autonomy between a pilot agent and a control system based on perceived differences in their attention profile. The attention profiles are obtained by computing the networks' saliency maps (feature importance) through the VisualBackProp algorithm. The guardian agent is trained via reinforcement learning in a fixed-wing aircraft simulated environment. When the attention profile of the pilot and guardian agents align, the pilot makes control decisions. If the attention map of the pilot and the guardian do not align, the air-guardian makes interventions and takes over the control of the aircraft. We show that our attention-based air-guardian system can balance the trade-off between its level of involvement in the flight and the pilot's expertise and attention. We demonstrate the effectivness of our methods in simulated flight scenarios with a fixed-wing aircraft and on a real drone platform.

We describe a Physics-Informed Neural Network (PINN) that simulates the flow induced by the astronomical tide in a synthetic port channel, with dimensions based on the Santos - S\~ao Vicente - Bertioga Estuarine System. PINN models aim to combine the knowledge of physical systems and data-driven machine learning models. This is done by training a neural network to minimize the residuals of the governing equations in sample points. In this work, our flow is governed by the Navier-Stokes equations with some approximations. There are two main novelties in this paper. First, we design our model to assume that the flow is periodic in time, which is not feasible in conventional simulation methods. Second, we evaluate the benefit of resampling the function evaluation points during training, which has a near zero computational cost and has been verified to improve the final model, especially for small batch sizes. Finally, we discuss some limitations of the approximations used in the Navier-Stokes equations regarding the modeling of turbulence and how it interacts with PINNs.

Backdoor attacks represent one of the major threats to machine learning models. Various efforts have been made to mitigate backdoors. However, existing defenses have become increasingly complex and often require high computational resources or may also jeopardize models' utility. In this work, we show that fine-tuning, one of the most common and easy-to-adopt machine learning training operations, can effectively remove backdoors from machine learning models while maintaining high model utility. Extensive experiments over three machine learning paradigms show that fine-tuning and our newly proposed super-fine-tuning achieve strong defense performance. Furthermore, we coin a new term, namely backdoor sequela, to measure the changes in model vulnerabilities to other attacks before and after the backdoor has been removed. Empirical evaluation shows that, compared to other defense methods, super-fine-tuning leaves limited backdoor sequela. We hope our results can help machine learning model owners better protect their models from backdoor threats. Also, it calls for the design of more advanced attacks in order to comprehensively assess machine learning models' backdoor vulnerabilities.

The unfolding of detector effects is crucial for the comparison of data to theory predictions. While traditional methods are limited to representing the data in a low number of dimensions, machine learning has enabled new unfolding techniques while retaining the full dimensionality. Generative networks like invertible neural networks~(INN) enable a probabilistic unfolding, which map individual events to their corresponding unfolded probability distribution. The accuracy of such methods is however limited by how well simulated training samples model the actual data that is unfolded. We introduce the iterative conditional INN~(IcINN) for unfolding that adjusts for deviations between simulated training samples and data. The IcINN unfolding is first validated on toy data and then applied to pseudo-data for the $pp \to Z \gamma \gamma$ process.

With the growing global deployment of carbon capture and sequestration technology to combat climate change, monitoring and detection of potential CO2 leakage through existing or storage induced faults are critical to the safe and long-term viability of the technology. Recent work on time-lapse seismic monitoring of CO2 storage has shown promising results in its ability to monitor the growth of the CO2 plume from surface recorded seismic data. However, due to the low sensitivity of seismic imaging to CO2 concentration, additional developments are required to efficiently interpret the seismic images for leakage. In this work, we introduce a binary classification of time-lapse seismic images to delineate CO2 plumes (leakage) using state-of-the-art deep learning models. Additionally, we localize the leakage region of CO2 plumes by leveraging Class Activation Mapping methods.