对于科学家来说，准确的密度功能的系统开发一直是数十年来的挑战。尽管机器学习（ML）在近似功能中的新兴应用，但所得的ML功能通常包含数十万个参数，这与常规的人类设计的符号符号函数构成了巨大的差距。我们提出了一个新的框架，符号功能进化搜索（SYFES），该搜索会自动以符号形式构造准确的功能，该功能比人类更便宜，并且比其他ML功能更易于评估，并且更易于整合到现有的密度功能理论代码。我们首先表明，没有先验知识，Syfes从头开始重建了已知的功能。然后，我们证明，从现有的功能性$ \ omega $ b9.7亿v演变，Syfes发现了一种新的功能性GAS22（Google Accelated Science 22），在主要组化学数据库的测试集中，大多数分子类型的表现更好（ MGCDB84）。我们的框架为利用计算能力的新方向开发了符号密度函数的系统开发。

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already been described in the literature. These models learn a message passing algorithm and aggregation procedure to compute a function of their entire input graph. At this point, the next step is to find a particularly effective variant of this general approach and apply it to chemical prediction benchmarks until we either solve them or reach the limits of the approach. In this paper, we reformulate existing models into a single common framework we call Message Passing Neural Networks (MPNNs) and explore additional novel variations within this framework. Using MPNNs we demonstrate state of the art results on an important molecular property prediction benchmark; these results are strong enough that we believe future work should focus on datasets with larger molecules or more accurate ground truth labels.Recently, large scale quantum chemistry calculation and molecular dynamics simulations coupled with advances in high throughput experiments have begun to generate data at an unprecedented rate. Most classical techniques do not make effective use of the larger amounts of data that are now available. The time is ripe to apply more powerful and flexible machine learning methods to these problems, assuming we can find models with suitable inductive biases. The symmetries of atomic systems suggest neural networks that operate on graph structured data and are invariant to graph isomorphism might also be appropriate for molecules. Sufficiently successful models could someday help automate challenging chemical search problems in drug discovery or materials science.In this paper, our goal is to demonstrate effective machine learning models for chemical prediction problems

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the model to make datadriven decisions. We describe molecular graph convolutions, a machine learning architecture for learning from undirected graphs, specifically small molecules. Graph convolutions use a simple encoding of the molecular graph-atoms, bonds, distances, etc.-which allows the model to take greater advantage of information in the graph structure. Although graph convolutions do not outperform all fingerprint-based methods, they (along with other graph-based methods) represent a new paradigm in ligand-based virtual screening with exciting opportunities for future improvement.

While the capabilities of autonomous systems have been steadily improving in recent years, these systems still struggle to rapidly explore previously unknown environments without the aid of GPS-assisted navigation. The DARPA Subterranean (SubT) Challenge aimed to fast track the development of autonomous exploration systems by evaluating their performance in real-world underground search-and-rescue scenarios. Subterranean environments present a plethora of challenges for robotic systems, such as limited communications, complex topology, visually-degraded sensing, and harsh terrain. The presented solution enables long-term autonomy with minimal human supervision by combining a powerful and independent single-agent autonomy stack, with higher level mission management operating over a flexible mesh network. The autonomy suite deployed on quadruped and wheeled robots was fully independent, freeing the human supervision to loosely supervise the mission and make high-impact strategic decisions. We also discuss lessons learned from fielding our system at the SubT Final Event, relating to vehicle versatility, system adaptability, and re-configurable communications.

We consider the contextual bandit problem on general action and context spaces, where the learner's rewards depend on their selected actions and an observable context. This generalizes the standard multi-armed bandit to the case where side information is available, e.g., patients' records or customers' history, which allows for personalized treatment. We focus on consistency -- vanishing regret compared to the optimal policy -- and show that for large classes of non-i.i.d. contexts, consistency can be achieved regardless of the time-invariant reward mechanism, a property known as universal consistency. Precisely, we first give necessary and sufficient conditions on the context-generating process for universal consistency to be possible. Second, we show that there always exists an algorithm that guarantees universal consistency whenever this is achievable, called an optimistically universal learning rule. Interestingly, for finite action spaces, learnable processes for universal learning are exactly the same as in the full-feedback setting of supervised learning, previously studied in the literature. In other words, learning can be performed with partial feedback without any generalization cost. The algorithms balance a trade-off between generalization (similar to structural risk minimization) and personalization (tailoring actions to specific contexts). Lastly, we consider the case of added continuity assumptions on rewards and show that these lead to universal consistency for significantly larger classes of data-generating processes.

In this paper, we present a novel visual SLAM and long-term localization benchmark for autonomous driving in challenging conditions based on the large-scale 4Seasons dataset. The proposed benchmark provides drastic appearance variations caused by seasonal changes and diverse weather and illumination conditions. While significant progress has been made in advancing visual SLAM on small-scale datasets with similar conditions, there is still a lack of unified benchmarks representative of real-world scenarios for autonomous driving. We introduce a new unified benchmark for jointly evaluating visual odometry, global place recognition, and map-based visual localization performance which is crucial to successfully enable autonomous driving in any condition. The data has been collected for more than one year, resulting in more than 300 km of recordings in nine different environments ranging from a multi-level parking garage to urban (including tunnels) to countryside and highway. We provide globally consistent reference poses with up to centimeter-level accuracy obtained from the fusion of direct stereo-inertial odometry with RTK GNSS. We evaluate the performance of several state-of-the-art visual odometry and visual localization baseline approaches on the benchmark and analyze their properties. The experimental results provide new insights into current approaches and show promising potential for future research. Our benchmark and evaluation protocols will be available at https://www.4seasons-dataset.com/.

Implicit Neural Representations (INR) have recently shown to be powerful tool for high-quality video compression. However, existing works are limiting as they do not explicitly exploit the temporal redundancy in videos, leading to a long encoding time. Additionally, these methods have fixed architectures which do not scale to longer videos or higher resolutions. To address these issues, we propose NIRVANA, which treats videos as groups of frames and fits separate networks to each group performing patch-wise prediction. This design shares computation within each group, in the spatial and temporal dimensions, resulting in reduced encoding time of the video. The video representation is modeled autoregressively, with networks fit on a current group initialized using weights from the previous group's model. To further enhance efficiency, we perform quantization of the network parameters during training, requiring no post-hoc pruning or quantization. When compared with previous works on the benchmark UVG dataset, NIRVANA improves encoding quality from 37.36 to 37.70 (in terms of PSNR) and the encoding speed by 12X, while maintaining the same compression rate. In contrast to prior video INR works which struggle with larger resolution and longer videos, we show that our algorithm is highly flexible and scales naturally due to its patch-wise and autoregressive designs. Moreover, our method achieves variable bitrate compression by adapting to videos with varying inter-frame motion. NIRVANA achieves 6X decoding speed and scales well with more GPUs, making it practical for various deployment scenarios.

Recent advances in upper limb prostheses have led to significant improvements in the number of movements provided by the robotic limb. However, the method for controlling multiple degrees of freedom via user-generated signals remains challenging. To address this issue, various machine learning controllers have been developed to better predict movement intent. As these controllers become more intelligent and take on more autonomy in the system, the traditional approach of representing the human-machine interface as a human controlling a tool becomes limiting. One possible approach to improve the understanding of these interfaces is to model them as collaborative, multi-agent systems through the lens of joint action. The field of joint action has been commonly applied to two human partners who are trying to work jointly together to achieve a task, such as singing or moving a table together, by effecting coordinated change in their shared environment. In this work, we compare different prosthesis controllers (proportional electromyography with sequential switching, pattern recognition, and adaptive switching) in terms of how they present the hallmarks of joint action. The results of the comparison lead to a new perspective for understanding how existing myoelectric systems relate to each other, along with recommendations for how to improve these systems by increasing the collaborative communication between each partner.

Three main points: 1. Data Science (DS) will be increasingly important to heliophysics; 2. Methods of heliophysics science discovery will continually evolve, requiring the use of learning technologies [e.g., machine learning (ML)] that are applied rigorously and that are capable of supporting discovery; and 3. To grow with the pace of data, technology, and workforce changes, heliophysics requires a new approach to the representation of knowledge.

Existing training criteria in automatic speech recognition(ASR) permit the model to freely explore more than one time alignments between the feature and label sequences. In this paper, we use entropy to measure a model's uncertainty, i.e. how it chooses to distribute the probability mass over the set of allowed alignments. Furthermore, we evaluate the effect of entropy regularization in encouraging the model to distribute the probability mass only on a smaller subset of allowed alignments. Experiments show that entropy regularization enables a much simpler decoding method without sacrificing word error rate, and provides better time alignment quality.