Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional docking methods are highly time-consuming, and can only work with a restricted search library in real-life applications. Recent supervised learning approaches using scoring functions for binding-affinity prediction, although promising, have not yet surpassed docking methods due to their strong dependency on limited data with reliable binding-affinity labels. In this paper, we propose a novel contrastive learning framework, DrugCLIP, by reformulating virtual screening as a dense retrieval task and employing contrastive learning to align representations of binding protein pockets and molecules from a large quantity of pairwise data without explicit binding-affinity scores. We also introduce a biological-knowledge inspired data augmentation strategy to learn better protein-molecule representations. Extensive experiments show that DrugCLIP significantly outperforms traditional docking and supervised learning methods on diverse virtual screening benchmarks with highly reduced computation time, especially in zero-shot setting.

Unsupervised anomalous sound detection (ASD) aims to identify anomalous sounds by learning the features of normal operational sounds and sensing their deviations. Recent approaches have focused on the self-supervised task utilizing the classification of normal data, and advanced models have shown that securing representation space for anomalous data is important through representation learning yielding compact intra-class and well-separated intra-class distributions. However, we show that conventional approaches often fail to ensure sufficient intra-class compactness and exhibit angular disparity between samples and their corresponding centers. In this paper, we propose a training technique aimed at ensuring intra-class compactness and increasing the angle gap between normal and abnormal samples. Furthermore, we present an architecture that extracts features for important temporal regions, enabling the model to learn which time frames should be emphasized or suppressed. Experimental results demonstrate that the proposed method achieves the best performance giving 0.90%, 0.83%, and 2.16% improvement in terms of AUC, pAUC, and mAUC, respectively, compared to the state-of-the-art method on DCASE 2020 Challenge Task2 dataset.

The extraction of consensus segmentations from several binary or probabilistic masks is important to solve various tasks such as the analysis of inter-rater variability or the fusion of several neural network outputs. One of the most widely used methods to obtain such a consensus segmentation is the STAPLE algorithm. In this paper, we first demonstrate that the output of that algorithm is heavily impacted by the background size of images and the choice of the prior. We then propose a new method to construct a binary or a probabilistic consensus segmentation based on the Fréchet means of carefully chosen distances which makes it totally independent of the image background size. We provide a heuristic approach to optimize this criterion such that a voxel's class is fully determined by its voxel-wise distance to the different masks, the connected component it belongs to and the group of raters who segmented it. We compared extensively our method on several datasets with the STAPLE method and the naive segmentation averaging method, showing that it leads to binary consensus masks of intermediate size between Majority Voting and STAPLE and to different posterior probabilities than Mask Averaging and STAPLE methods. Our code is available at https://gitlab.inria.fr/dhamzaou/jaccardmap. Keywords: Consensus, Distance, Heuristics, Optimization, STAPLE

As the use of artificial intelligent (AI) models becomes more prevalent in industries such as engineering and manufacturing, it is essential that these models provide transparent reasoning behind their predictions. This paper proposes the AI-Reasoner, which extracts the morphological characteristics of defects (DefChars) from images and utilises decision trees to reason with the DefChar values. Thereafter, the AI-Reasoner exports visualisations (i.e. charts) and textual explanations to provide insights into outputs made by masked-based defect detection and classification models. It also provides effective mitigation strategies to enhance data pre-processing and overall model performance. The AI-Reasoner was tested on explaining the outputs of an IE Mask R-CNN model using a set of 366 images containing defects. The results demonstrated its effectiveness in explaining the IE Mask R-CNN model's predictions. Overall, the proposed AI-Reasoner provides a solution for improving the performance of AI models in industrial applications that require defect analysis.

We propose FedGT, a novel framework for identifying malicious clients in federated learning with secure aggregation. Inspired by group testing, the framework leverages overlapping groups of clients to identify the presence of malicious clients in the groups via a decoding operation. The clients identified as malicious are then removed from the training of the model, which is performed over the remaining clients. By choosing the size, number, and overlap between groups, FedGT strikes a balance between privacy and security. Specifically, the server learns the aggregated model of the clients in each group - vanilla federated learning and secure aggregation correspond to the extreme cases of FedGT with group size equal to one and the total number of clients, respectively. The effectiveness of FedGT is demonstrated through extensive experiments on the MNIST, CIFAR-10, and ISIC2019 datasets in a cross-silo setting under different data-poisoning attacks. These experiments showcase FedGT's ability to identify malicious clients, resulting in high model utility. We further show that FedGT significantly outperforms the private robust aggregation approach based on the geometric median recently proposed by Pillutla et al. on heterogeneous client data (ISIC2019) and in the presence of targeted attacks (CIFAR-10 and ISIC2019).

Recent works have introduced input-convex neural networks (ICNNs) as learning models with advantageous training, inference, and generalization properties linked to their convex structure. In this paper, we propose a novel feature-convex neural network architecture as the composition of an ICNN with a Lipschitz feature map in order to achieve adversarial robustness. We consider the asymmetric binary classification setting with one "sensitive" class, and for this class we prove deterministic, closed-form, and easily-computable certified robust radii for arbitrary $\ell_p$-norms. We theoretically justify the use of these models by characterizing their decision region geometry, extending the universal approximation theorem for ICNN regression to the classification setting, and proving a lower bound on the probability that such models perfectly fit even unstructured uniformly distributed data in sufficiently high dimensions. Experiments on Malimg malware classification and subsets of MNIST, Fashion-MNIST, and CIFAR-10 datasets show that feature-convex classifiers attain state-of-the-art certified $\ell_1$-radii as well as substantial $\ell_2$- and $\ell_{\infty}$-radii while being far more computationally efficient than any competitive baseline.

Detecting change-points in data is challenging because of the range of possible types of change and types of behaviour of data when there is no change. Statistically efficient methods for detecting a change will depend on both of these features, and it can be difficult for a practitioner to develop an appropriate detection method for their application of interest. We show how to automatically generate new offline detection methods based on training a neural network. Our approach is motivated by many existing tests for the presence of a change-point being representable by a simple neural network, and thus a neural network trained with sufficient data should have performance at least as good as these methods. We present theory that quantifies the error rate for such an approach, and how it depends on the amount of training data. Empirical results show that, even with limited training data, its performance is competitive with the standard CUSUM-based classifier for detecting a change in mean when the noise is independent and Gaussian, and can substantially outperform it in the presence of auto-correlated or heavy-tailed noise. Our method also shows strong results in detecting and localising changes in activity based on accelerometer data.

A key challenge in machine learning is to design interpretable models that can reduce their inputs to the best subset for making transparent predictions, especially in the clinical domain. In this work, we propose a certifiably optimal feature selection procedure for logistic regression from a mixed-integer conic optimization perspective that can take an auxiliary cost to obtain features into account. Based on an extensive review of the literature, we carefully create a synthetic dataset generator for clinical prognostic model research. This allows us to systematically evaluate different heuristic and optimal cardinality- and budget-constrained feature selection procedures. The analysis shows key limitations of the methods for the low-data regime and when confronted with label noise. Our paper not only provides empirical recommendations for suitable methods and dataset designs, but also paves the way for future research in the area of meta-learning.

Online marketplaces execute large volume of price updates that are initiated by individual marketplace sellers each day on the platform. This price democratization comes with increasing challenges with data quality. Lack of centralized guardrails that are available for a traditional online retailer causes a higher likelihood for inaccurate prices to get published on the website, leading to poor customer experience and potential for revenue loss. We present MoatPlus (Masked Optimal Anchors using Trees, Proximity-based Labeling and Unsupervised Statistical-features), a scalable price anomaly detection framework for a growing marketplace platform. The goal is to leverage proximity and historical price trends from unsupervised statistical features to generate an upper price bound. We build an ensemble of models to detect irregularities in price-based features, exclude irregular features and use optimized weighting scheme to build a reliable price bound in real-time pricing pipeline. We observed that our approach improves precise anchor coverage by up to 46.6% in high-vulnerability item subsets

An implicit ambiguity in the field of prediction-based decision-making regards the relation between the concepts of prediction and decision. Much of the literature in the field tends to blur the boundaries between the two concepts and often simply speaks of 'fair prediction.' In this paper, we point out that a differentiation of these concepts is helpful when implementing algorithmic fairness. Even if fairness properties are related to the features of the used prediction model, what is more properly called 'fair' or 'unfair' is a decision system, not a prediction model. This is because fairness is about the consequences on human lives, created by a decision, not by a prediction. We clarify the distinction between the concepts of prediction and decision and show the different ways in which these two elements influence the final fairness properties of a prediction-based decision system. In addition to exploring this relationship conceptually and practically, we propose a framework that enables a better understanding and reasoning of the conceptual logic of creating fairness in prediction-based decision-making. In our framework, we specify different roles, namely the 'prediction-modeler' and the 'decision-maker,' and the information required from each of them for being able to implement fairness of the system. Our framework allows for deriving distinct responsibilities for both roles and discussing some insights related to ethical and legal requirements. Our contribution is twofold. First, we shift the focus from abstract algorithmic fairness to context-dependent decision-making, recognizing diverse actors with unique objectives and independent actions. Second, we provide a conceptual framework that can help structure prediction-based decision problems with respect to fairness issues, identify responsibilities, and implement fairness governance mechanisms in real-world scenarios.