图神经网络（GNN）是机器学习中非常流行的方法，并且非常成功地应用于分子和材料的性质。众所周知，一阶GNN是不完整的，即存在不同的图形，但在通过GNN的镜头看到时似乎相同。因此，更复杂的方案旨在提高其分辨能力。但是，在分子（以及更一般的点云）上的应用，为问题添加了几何维度。构造分子图表表示原子的最直接和普遍的方法将原子视为图中的顶点，并在所选截止中的每对原子之间绘制一个键。键可以用原子之间的距离进行装饰，所得的“距离图NN”（DGNN）在经验上已证明了出色的分辨能力，并广泛用于化学ML，所有已知的不可区分的图都在完全连接的极限中解析。在这里，我们表明，即使对于由3D原子云引起的完全连接图的受限情况也不完整。我们构造了一对不同的点云对产生图形，对于任何截止半径，基于一阶Weisfeiler-Lehman测试都是等效的。这类退化的结构包括化学上可见的构型，为某些完善的GNN架构的原子学机器学习设定了最终的限制。在原子环境描述中明确使用角度或方向信息的模型可以解决这些变性。

几乎每个机器学习算法的输入瞄准原子秤上的物质属性涉及笛卡尔原子坐标列表的转换为更称对称表示。许多最流行的表示可以被视为原子密度的对称相关性的扩展，并且主要在于基础的选择。相当大的努力一直致力于优化基础集，通常由关于回归目标行为的启发式考虑因素驱动。在这里，我们采取了不同的无监督的观点，旨在确定以最紧凑的方式进行编码的基础，可能是与手头数据集相关的结构信息。对于每个训练数据集和基础函数数，可以确定在这种意义上最佳的独特基础，并且可以通过用样条近似于近似地基于原始基础来计算。我们证明，这种结构产生了准确和计算效率的表示，特别是在构建对应于高于高机标相关性的表示时。我们提出了涉及分子和凝聚相机器学习模型的示例。

Nowadays, feature selection is frequently used in machine learning when there is a risk of performance degradation due to overfitting or when computational resources are limited. During the feature selection process, the subset of features that are most relevant and least redundant is chosen. In recent years, it has become clear that, in addition to relevance and redundancy, features' complementarity must be considered. Informally, if the features are weak predictors of the target variable separately and strong predictors when combined, then they are complementary. It is demonstrated in this paper that the synergistic effect of complementary features mutually amplifying each other in the construction of two-tier decision trees can be interfered with by another feature, resulting in a decrease in performance. It is demonstrated using cross-validation on both synthetic and real datasets, regression and classification, that removing or eliminating the interfering feature can improve performance by up to 24 times. It has also been discovered that the lesser the domain is learned, the greater the increase in performance. More formally, it is demonstrated that there is a statistically significant negative rank correlation between performance on the dataset prior to the elimination of the interfering feature and performance growth after the elimination of the interfering feature. It is concluded that this broadens the scope of feature selection methods for cases where data and computational resources are sufficient.

Determining and predicting reservoir formation properties for newly drilled wells represents a significant challenge. One of the variations of these properties evaluation is well-interval similarity. Many methodologies for similarity learning exist: from rule-based approaches to deep neural networks. Recently, articles adopted, e.g. recurrent neural networks to build a similarity model as we deal with sequential data. Such an approach suffers from short-term memory, as it pays more attention to the end of a sequence. Neural network with Transformer architecture instead cast their attention over all sequences to make a decision. To make them more efficient in terms of computational time, we introduce a limited attention mechanism similar to Informer and Performer architectures. We conduct experiments on open datasets with more than 20 wells making our experiments reliable and suitable for industrial usage. The best results were obtained with our adaptation of the Informer variant of Transformer with ROC AUC 0.982. It outperforms classical approaches with ROC AUC 0.824, Recurrent neural networks with ROC AUC 0.934 and straightforward usage of Transformers with ROC AUC 0.961.

Reinforcement learning (RL) problems can be challenging without well-shaped rewards. Prior work on provably efficient RL methods generally proposes to address this issue with dedicated exploration strategies. However, another way to tackle this challenge is to reformulate it as a multi-task RL problem, where the task space contains not only the challenging task of interest but also easier tasks that implicitly function as a curriculum. Such a reformulation opens up the possibility of running existing multi-task RL methods as a more efficient alternative to solving a single challenging task from scratch. In this work, we provide a theoretical framework that reformulates a single-task RL problem as a multi-task RL problem defined by a curriculum. Under mild regularity conditions on the curriculum, we show that sequentially solving each task in the multi-task RL problem is more computationally efficient than solving the original single-task problem, without any explicit exploration bonuses or other exploration strategies. We also show that our theoretical insights can be translated into an effective practical learning algorithm that can accelerate curriculum learning on simulated robotic tasks.

Existing 3D-aware image synthesis approaches mainly focus on generating a single canonical object and show limited capacity in composing a complex scene containing a variety of objects. This work presents DisCoScene: a 3Daware generative model for high-quality and controllable scene synthesis. The key ingredient of our method is a very abstract object-level representation (i.e., 3D bounding boxes without semantic annotation) as the scene layout prior, which is simple to obtain, general to describe various scene contents, and yet informative to disentangle objects and background. Moreover, it serves as an intuitive user control for scene editing. Based on such a prior, the proposed model spatially disentangles the whole scene into object-centric generative radiance fields by learning on only 2D images with the global-local discrimination. Our model obtains the generation fidelity and editing flexibility of individual objects while being able to efficiently compose objects and the background into a complete scene. We demonstrate state-of-the-art performance on many scene datasets, including the challenging Waymo outdoor dataset. Project page: https://snap-research.github.io/discoscene/

Imitation learning (IL) is a simple and powerful way to use high-quality human driving data, which can be collected at scale, to identify driving preferences and produce human-like behavior. However, policies based on imitation learning alone often fail to sufficiently account for safety and reliability concerns. In this paper, we show how imitation learning combined with reinforcement learning using simple rewards can substantially improve the safety and reliability of driving policies over those learned from imitation alone. In particular, we use a combination of imitation and reinforcement learning to train a policy on over 100k miles of urban driving data, and measure its effectiveness in test scenarios grouped by different levels of collision risk. To our knowledge, this is the first application of a combined imitation and reinforcement learning approach in autonomous driving that utilizes large amounts of real-world human driving data.

Cell-free multi-user multiple input multiple output networks are a promising alternative to classical cellular architectures, since they have the potential to provide uniform service quality and high resource utilisation over the entire coverage area of the network. To realise this potential, previous works have developed radio resource management mechanisms using various optimisation engines. In this work, we consider the problem of overall ergodic spectral efficiency maximisation in the context of uplink-downlink data power control in cell-free networks. To solve this problem in large networks, and to address convergence-time limitations, we apply scalable multi-objective Bayesian optimisation. Furthermore, we discuss how an intersection of multi-fidelity emulation and Bayesian optimisation can improve radio resource management in cell-free networks.

Complex and contact-rich robotic manipulation tasks, particularly those that involve multi-fingered hands and underactuated object manipulation, present a significant challenge to any control method. Methods based on reinforcement learning offer an appealing choice for such settings, as they can enable robots to learn to delicately balance contact forces and dexterously reposition objects without strong modeling assumptions. However, running reinforcement learning on real-world dexterous manipulation systems often requires significant manual engineering. This negates the benefits of autonomous data collection and ease of use that reinforcement learning should in principle provide. In this paper, we describe a system for vision-based dexterous manipulation that provides a "programming-free" approach for users to define new tasks and enable robots with complex multi-fingered hands to learn to perform them through interaction. The core principle underlying our system is that, in a vision-based setting, users should be able to provide high-level intermediate supervision that circumvents challenges in teleoperation or kinesthetic teaching which allow a robot to not only learn a task efficiently but also to autonomously practice. Our system includes a framework for users to define a final task and intermediate sub-tasks with image examples, a reinforcement learning procedure that learns the task autonomously without interventions, and experimental results with a four-finger robotic hand learning multi-stage object manipulation tasks directly in the real world, without simulation, manual modeling, or reward engineering.

We present HARP (HAnd Reconstruction and Personalization), a personalized hand avatar creation approach that takes a short monocular RGB video of a human hand as input and reconstructs a faithful hand avatar exhibiting a high-fidelity appearance and geometry. In contrast to the major trend of neural implicit representations, HARP models a hand with a mesh-based parametric hand model, a vertex displacement map, a normal map, and an albedo without any neural components. As validated by our experiments, the explicit nature of our representation enables a truly scalable, robust, and efficient approach to hand avatar creation. HARP is optimized via gradient descent from a short sequence captured by a hand-held mobile phone and can be directly used in AR/VR applications with real-time rendering capability. To enable this, we carefully design and implement a shadow-aware differentiable rendering scheme that is robust to high degree articulations and self-shadowing regularly present in hand motion sequences, as well as challenging lighting conditions. It also generalizes to unseen poses and novel viewpoints, producing photo-realistic renderings of hand animations performing highly-articulated motions. Furthermore, the learned HARP representation can be used for improving 3D hand pose estimation quality in challenging viewpoints. The key advantages of HARP are validated by the in-depth analyses on appearance reconstruction, novel-view and novel pose synthesis, and 3D hand pose refinement. It is an AR/VR-ready personalized hand representation that shows superior fidelity and scalability.