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.

这项工作介绍了神经性等因素的外部潜力（NEQUIP），E（3） - 用于学习分子动力学模拟的AB-INITIO计算的用于学习网状体电位的e（3）的神经网络方法。虽然大多数当代对称的模型使用不变的卷曲，但仅在标量上采取行动，Nequip采用E（3） - 几何张量的相互作用，举起Quivariant卷曲，导致了更多的信息丰富和忠实的原子环境代表。该方法在挑战和多样化的分子和材料集中实现了最先进的准确性，同时表现出显着的数据效率。 Nequip优先于现有型号，最多三个数量级的培训数据，挑战深度神经网络需要大量培训套装。该方法的高数据效率允许使用高阶量子化学水平的理论作为参考的精确潜力构建，并且在长时间尺度上实现高保真分子动力学模拟。

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.

In this work, we devise robust and efficient learning protocols for orchestrating a Federated Learning (FL) process for the Federated Tumor Segmentation Challenge (FeTS 2022). Enabling FL for FeTS setup is challenging mainly due to data heterogeneity among collaborators and communication cost of training. To tackle these challenges, we propose Robust Learning Protocol (RoLePRO) which is a combination of server-side adaptive optimisation (e.g., server-side Adam) and judicious parameter (weights) aggregation schemes (e.g., adaptive weighted aggregation). RoLePRO takes a two-phase approach, where the first phase consists of vanilla Federated Averaging, while the second phase consists of a judicious aggregation scheme that uses a sophisticated reweighting, all in the presence of an adaptive optimisation algorithm at the server. We draw insights from extensive experimentation to tune learning rates for the two phases.

Incivility remains a major challenge for online discussion platforms, to such an extent that even conversations between well-intentioned users can often derail into uncivil behavior. Traditionally, platforms have relied on moderators to -- with or without algorithmic assistance -- take corrective actions such as removing comments or banning users. In this work we propose a complementary paradigm that directly empowers users by proactively enhancing their awareness about existing tension in the conversation they are engaging in and actively guides them as they are drafting their replies to avoid further escalation. As a proof of concept for this paradigm, we design an algorithmic tool that provides such proactive information directly to users, and conduct a user study in a popular discussion platform. Through a mixed methods approach combining surveys with a randomized controlled experiment, we uncover qualitative and quantitative insights regarding how the participants utilize and react to this information. Most participants report finding this proactive paradigm valuable, noting that it helps them to identify tension that they may have otherwise missed and prompts them to further reflect on their own replies and to revise them. These effects are corroborated by a comparison of how the participants draft their reply when our tool warns them that their conversation is at risk of derailing into uncivil behavior versus in a control condition where the tool is disabled. These preliminary findings highlight the potential of this user-centered paradigm and point to concrete directions for future implementations.

Transfer learning uses a data model, trained to make predictions or inferences on data from one population, to make reliable predictions or inferences on data from another population. Most existing transfer learning approaches are based on fine-tuning pre-trained neural network models, and fail to provide crucial uncertainty quantification. We develop a statistical framework for model predictions based on transfer learning, called RECaST. The primary mechanism is a Cauchy random effect that recalibrates a source model to a target population; we mathematically and empirically demonstrate the validity of our RECaST approach for transfer learning between linear models, in the sense that prediction sets will achieve their nominal stated coverage, and we numerically illustrate the method's robustness to asymptotic approximations for nonlinear models. Whereas many existing techniques are built on particular source models, RECaST is agnostic to the choice of source model. For example, our RECaST transfer learning approach can be applied to a continuous or discrete data model with linear or logistic regression, deep neural network architectures, etc. Furthermore, RECaST provides uncertainty quantification for predictions, which is mostly absent in the literature. We examine our method's performance in a simulation study and in an application to real hospital data.

To address the widespread problem of uncivil behavior, many online discussion platforms employ human moderators to take action against objectionable content, such as removing it or placing sanctions on its authors. This reactive paradigm of taking action against already-posted antisocial content is currently the most common form of moderation, and has accordingly underpinned many recent efforts at introducing automation into the moderation process. Comparatively less work has been done to understand other moderation paradigms -- such as proactively discouraging the emergence of antisocial behavior rather than reacting to it -- and the role algorithmic support can play in these paradigms. In this work, we investigate such a proactive framework for moderation in a case study of a collaborative setting: Wikipedia Talk Pages. We employ a mixed methods approach, combining qualitative and design components for a holistic analysis. Through interviews with moderators, we find that despite a lack of technical and social support, moderators already engage in a number of proactive moderation behaviors, such as preemptively intervening in conversations to keep them on track. Further, we explore how automation could assist with this existing proactive moderation workflow by building a prototype tool, presenting it to moderators, and examining how the assistance it provides might fit into their workflow. The resulting feedback uncovers both strengths and drawbacks of the prototype tool and suggests concrete steps towards further developing such assisting technology so it can most effectively support moderators in their existing proactive moderation workflow.

Classifier-free guided diffusion models have recently been shown to be highly effective at high-resolution image generation, and they have been widely used in large-scale diffusion frameworks including DALLE-2, Stable Diffusion and Imagen. However, a downside of classifier-free guided diffusion models is that they are computationally expensive at inference time since they require evaluating two diffusion models, a class-conditional model and an unconditional model, tens to hundreds of times. To deal with this limitation, we propose an approach to distilling classifier-free guided diffusion models into models that are fast to sample from: Given a pre-trained classifier-free guided model, we first learn a single model to match the output of the combined conditional and unconditional models, and then we progressively distill that model to a diffusion model that requires much fewer sampling steps. For standard diffusion models trained on the pixel-space, our approach is able to generate images visually comparable to that of the original model using as few as 4 sampling steps on ImageNet 64x64 and CIFAR-10, achieving FID/IS scores comparable to that of the original model while being up to 256 times faster to sample from. For diffusion models trained on the latent-space (e.g., Stable Diffusion), our approach is able to generate high-fidelity images using as few as 1 to 4 denoising steps, accelerating inference by at least 10-fold compared to existing methods on ImageNet 256x256 and LAION datasets. We further demonstrate the effectiveness of our approach on text-guided image editing and inpainting, where our distilled model is able to generate high-quality results using as few as 2-4 denoising steps.

本文提出了一个新颖的框架，用于在参考图中对车辆的实时定位和自负跟踪。核心想法是映射车辆观察到的语义对象，并将其注册到参考图中的相应对象。尽管最近的几项作品利用语义信息进行了跨视图本地化，但这项工作的主要贡献是一种视图不变的公式，该方法使该方法直接适用于可检测到对象的任何观点配置。另一个独特的特征是，由于适用于极端异常相群方案的数据关联方案，环境/对象变化的鲁棒性（例如，关联离群值90％）。为了展示我们的框架，我们考虑了仅使用汽车作为对象将地面车辆定位在参考对象图中的示例。虽然仅使用立体声摄像头用于接地车辆，但我们考虑使用立体声摄像机和激光扫描从地面观点构建了先验地图，并在不同日期捕获的地理参与的空中图像以证明框架对不同方式，观点和观点和观点和观点，观点和观点的稳健性，环境变化。对Kitti数据集的评估表明，在3.7 km的轨迹上，本地化发生在36秒内，其次是在激光雷达参考图中的平均位置误差为8.5 m，在空中对象图中的平均位置误差为8.5 m，其中77％对象是离群值，在71秒内实现定位，平均位置误差为7.9 m。

安全至关重要的应用中神经网络（NNS）的患病率的增加，要求采用证明安全行为的方法。本文提出了一种向后的可及性方法，以安全验证神经反馈循环（NFLS），即具有NN控制策略的闭环系统。尽管最近的作品集中在远程达到NFL的安全认证策略上，但落后性能比远期策略具有优势，尤其是在避免障碍的情况下。先前的工作已经开发了用于无NNS系统的向后可及性分析的技术，但是由于其激活功能的非线性，反馈回路中的NNS存在唯一的问题，并且由于NN模型通常不可逆转。为了克服这些挑战，我们使用现有的NN分析工具有效地找到了对反射（BP）集的过度评估，即NN控制策略将将系统驱动到给定目标集的状态集。我们介绍了用于计算以馈电NN表示的控制策略的线性和非线性系统的BP过度评估的框架，并提出了计算有效的策略。我们使用各种模型的数值结果来展示所提出的算法，包括6D系统的安全认证。