在过去的十年中，深度神经网络（DNNS）的规模成倍增长，只剩下那些具有大量基于数据中心的资源的人具有开发和培训此类模型的能力。对于可能只有有限的资源（例如，单个多GPU服务器）的研究人员的长尾巴的主要挑战之一是GPU内存能力与模型大小相比。问题是如此严重，以至于训练大规模DNN模型的内存需求通常可以超过单个服务器上所有可用GPU的总容量；这个问题只会随着不断增长的模型大小的趋势而变得更糟。当前依赖于虚拟化GPU内存的解决方案（通过向CPU内存交换/从CPU内存）会产生过多的交换开销。在本文中，我们提出了一个新的培训框架，和谐和倡导者，重新思考了DNN框架如何安排计算并移动数据以在单个商品服务器上有效地推动培训大规模模型的边界。在各种大型DNN模型中，Harmony能够将交换负载最多减少两个数量级，并在具有虚拟化内存的高度优化基线上获得高达7.6倍的训练吞吐量加速。

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.

Artificial intelligence (AI) in the form of deep learning bears promise for drug discovery and chemical biology, $\textit{e.g.}$, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules $\textit{de novo}$. While most of the deep learning efforts in drug discovery have focused on ligand-based approaches, structure-based drug discovery has the potential to tackle unsolved challenges, such as affinity prediction for unexplored protein targets, binding-mechanism elucidation, and the rationalization of related chemical kinetic properties. Advances in deep learning methodologies and the availability of accurate predictions for protein tertiary structure advocate for a $\textit{renaissance}$ in structure-based approaches for drug discovery guided by AI. This review summarizes the most prominent algorithmic concepts in structure-based deep learning for drug discovery, and forecasts opportunities, applications, and challenges ahead.

Managing novelty in perception-based human activity recognition (HAR) is critical in realistic settings to improve task performance over time and ensure solution generalization outside of prior seen samples. Novelty manifests in HAR as unseen samples, activities, objects, environments, and sensor changes, among other ways. Novelty may be task-relevant, such as a new class or new features, or task-irrelevant resulting in nuisance novelty, such as never before seen noise, blur, or distorted video recordings. To perform HAR optimally, algorithmic solutions must be tolerant to nuisance novelty, and learn over time in the face of novelty. This paper 1) formalizes the definition of novelty in HAR building upon the prior definition of novelty in classification tasks, 2) proposes an incremental open world learning (OWL) protocol and applies it to the Kinetics datasets to generate a new benchmark KOWL-718, 3) analyzes the performance of current state-of-the-art HAR models when novelty is introduced over time, 4) provides a containerized and packaged pipeline for reproducing the OWL protocol and for modifying for any future updates to Kinetics. The experimental analysis includes an ablation study of how the different models perform under various conditions as annotated by Kinetics-AVA. The protocol as an algorithm for reproducing experiments using the KOWL-718 benchmark will be publicly released with code and containers at https://github.com/prijatelj/human-activity-recognition-in-an-open-world. The code may be used to analyze different annotations and subsets of the Kinetics datasets in an incremental open world fashion, as well as be extended as further updates to Kinetics are released.

Relation Extraction (RE) has been extended to cross-document scenarios because many relations are not simply described in a single document. This inevitably brings the challenge of efficient open-space evidence retrieval to support the inference of cross-document relations, along with the challenge of multi-hop reasoning on top of entities and evidence scattered in an open set of documents. To combat these challenges, we propose Mr.CoD, a multi-hop evidence retrieval method based on evidence path mining and ranking with adapted dense retrievers. We explore multiple variants of retrievers to show evidence retrieval is an essential part in cross-document RE. Experiments on CodRED show that evidence retrieval with Mr.Cod effectively acquires cross-document evidence that essentially supports open-setting cross-document RE. Additionally, we show that Mr.CoD facilitates evidence retrieval and boosts end-to-end RE performance with effective multi-hop reasoning in both closed and open settings of RE.

Two key obstacles in biomedical relation extraction (RE) are the scarcity of annotations and the prevalence of instances without explicitly pre-defined labels due to low annotation coverage. Existing approaches, which treat biomedical RE as a multi-class classification task, often result in poor generalization in low-resource settings and do not have the ability to make selective prediction on unknown cases but give a guess from seen relations, hindering the applicability of those approaches. We present NBR, which converts biomedical RE as natural language inference formulation through indirect supervision. By converting relations to natural language hypotheses, NBR is capable of exploiting semantic cues to alleviate annotation scarcity. By incorporating a ranking-based loss that implicitly calibrates abstinent instances, NBR learns a clearer decision boundary and is instructed to abstain on uncertain instances. Extensive experiments on three widely-used biomedical RE benchmarks, namely ChemProt, DDI and GAD, verify the effectiveness of NBR in both full-set and low-resource regimes. Our analysis demonstrates that indirect supervision benefits biomedical RE even when a domain gap exists, and combining NLI knowledge with biomedical knowledge leads to the best performance gains.

Large language models have ushered in a golden age of semantic parsing. The seq2seq paradigm allows for open-schema and abstractive attribute and relation extraction given only small amounts of finetuning data. Language model pretraining has simultaneously enabled great strides in natural language inference, reasoning about entailment and implication in free text. These advances motivate us to construct ImPaKT, a dataset for open-schema information extraction, consisting of around 2500 text snippets from the C4 corpus, in the shopping domain (product buying guides), professionally annotated with extracted attributes, types, attribute summaries (attribute schema discovery from idiosyncratic text), many-to-one relations between compound and atomic attributes, and implication relations. We release this data in hope that it will be useful in fine tuning semantic parsers for information extraction and knowledge base construction across a variety of domains. We evaluate the power of this approach by fine-tuning the open source UL2 language model on a subset of the dataset, extracting a set of implication relations from a corpus of product buying guides, and conducting human evaluations of the resulting predictions.

The state-of-the-art language model-based automatic metrics, e.g. BARTScore, benefiting from large-scale contextualized pre-training, have been successfully used in a wide range of natural language generation (NLG) tasks, including machine translation, text summarization, and data-to-text. Recent studies show that considering both major errors (e.g. mistranslated tokens) and minor errors (e.g. imperfections in fluency) can produce high-quality human judgments. This inspires us to approach the final goal of the evaluation metrics (human-like evaluations) by automatic error analysis. To this end, we augment BARTScore by incorporating the human-like error analysis strategies, namely BARTScore++, where the final score consists of both the evaluations of major errors and minor errors. Experimental results show that BARTScore++ can consistently improve the performance of vanilla BARTScore and outperform existing top-scoring metrics in 20 out of 25 test settings. We hope our technique can also be extended to other pre-trained model-based metrics. We will release our code and scripts to facilitate the community.

Counterfactual explanations have emerged as a popular solution for the eXplainable AI (XAI) problem of elucidating the predictions of black-box deep-learning systems due to their psychological validity, flexibility across problem domains and proposed legal compliance. While over 100 counterfactual methods exist, claiming to generate plausible explanations akin to those preferred by people, few have actually been tested on users ($\sim7\%$). So, the psychological validity of these counterfactual algorithms for effective XAI for image data is not established. This issue is addressed here using a novel methodology that (i) gathers ground truth human-generated counterfactual explanations for misclassified images, in two user studies and, then, (ii) compares these human-generated ground-truth explanations to computationally-generated explanations for the same misclassifications. Results indicate that humans do not "minimally edit" images when generating counterfactual explanations. Instead, they make larger, "meaningful" edits that better approximate prototypes in the counterfactual class.

Vehicle trajectory data has received increasing research attention over the past decades. With the technological sensing improvements such as high-resolution video cameras, in-vehicle radars and lidars, abundant individual and contextual traffic data is now available. However, though the data quantity is massive, it is by itself of limited utility for traffic research because of noise and systematic sensing errors, thus necessitates proper processing to ensure data quality. We draw particular attention to extracting high-resolution vehicle trajectory data from video cameras as traffic monitoring cameras are becoming increasingly ubiquitous. We explore methods for automatic trajectory data reconciliation, given "raw" vehicle detection and tracking information from automatic video processing algorithms. We propose a pipeline including a) an online data association algorithm to match fragments that are associated to the same object (vehicle), which is formulated as a min-cost network flow problem of a graph, and b) a trajectory reconciliation method formulated as a quadratic program to enhance raw detection data. The pipeline leverages vehicle dynamics and physical constraints to associate tracked objects when they become fragmented, remove measurement noise on trajectories and impute missing data due to fragmentations. The accuracy is benchmarked on a sample of manually-labeled data, which shows that the reconciled trajectories improve the accuracy on all the tested input data for a wide range of measures. An online version of the reconciliation pipeline is implemented and will be applied in a continuous video processing system running on a camera network covering a 4-mile stretch of Interstate-24 near Nashville, Tennessee.