不确定性的量化对于采用机器学习至关重要，尤其是拒绝分布（OOD）数据回到人类专家进行审查。然而，进步一直很慢，因为计算效率和不确定性估计质量之间必须达到平衡。因此，许多人使用神经网络或蒙特卡洛辍学的深层集合来进行相对最小的计算和记忆时合理的不确定性估计。出乎意料的是，当我们专注于$ \ leq 1 \％$ frese-falds正率（FPR）的现实世界中的约束时，先前的方法无法可靠地检测到OOD样本。值得注意的是，即使高斯随机噪声也无法触发这些流行的OOD技术。我们通过设计一种简单的对抗训练计划来帮助缓解这个问题，该计划结合了辍学合奏所预测的认知不确定性的攻击。我们证明了这种方法可以改善标准数据（即未经对抗制作）上的OOD检测性能，并将标准化的部分AUC从近乎随机的猜测性能提高到$ \ geq 0.75 $。

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.

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.

This work addresses the problems of (a) designing utilization measurements of trained artificial intelligence (AI) models and (b) explaining how training data are encoded in AI models based on those measurements. The problems are motivated by the lack of explainability of AI models in security and safety critical applications, such as the use of AI models for classification of traffic signs in self-driving cars. We approach the problems by introducing theoretical underpinnings of AI model utilization measurement and understanding patterns in utilization-based class encodings of traffic signs at the level of computation graphs (AI models), subgraphs, and graph nodes. Conceptually, utilization is defined at each graph node (computation unit) of an AI model based on the number and distribution of unique outputs in the space of all possible outputs (tensor-states). In this work, utilization measurements are extracted from AI models, which include poisoned and clean AI models. In contrast to clean AI models, the poisoned AI models were trained with traffic sign images containing systematic, physically realizable, traffic sign modifications (i.e., triggers) to change a correct class label to another label in a presence of such a trigger. We analyze class encodings of such clean and poisoned AI models, and conclude with implications for trojan injection and detection.

Safety certification of data-driven control techniques remains a major open problem. This work investigates backward reachability as a framework for providing collision avoidance guarantees for systems controlled by neural network (NN) policies. Because NNs are typically not invertible, existing methods conservatively assume a domain over which to relax the NN, which causes loose over-approximations of the set of states that could lead the system into the obstacle (i.e., backprojection (BP) sets). To address this issue, we introduce DRIP, an algorithm with a refinement loop on the relaxation domain, which substantially tightens the BP set bounds. Furthermore, we introduce a formulation that enables directly obtaining closed-form representations of polytopes to bound the BP sets tighter than prior work, which required solving linear programs and using hyper-rectangles. Furthermore, this work extends the NN relaxation algorithm to handle polytope domains, which further tightens the bounds on BP sets. DRIP is demonstrated in numerical experiments on control systems, including a ground robot controlled by a learned NN obstacle avoidance policy.