Partial-label learning (PLL) is an important branch of weakly supervised learning where the single ground truth resides in a set of candidate labels, while the research rarely considers the label imbalance. A recent study for imbalanced partial-Label learning proposed that the combinatorial challenge of partial-label learning and long-tail learning lies in matching between a decent marginal prior distribution with drawing the pseudo labels. However, we believe that even if the pseudo label matches the prior distribution, the tail classes will still be difficult to learn because the total weight is too small. Therefore, we propose a pseudo-label regularization technique specially designed for PLL. By punishing the pseudo labels of head classes, our method implements state-of-art under the standardized benchmarks compared to the previous PLL methods.

Out-of-distribution (OOD) detection is indispensable for safely deploying machine learning models in the wild. One of the key challenges is that models lack supervision signals from unknown data, and as a result, can produce overconfident predictions on OOD data. Recent work on outlier synthesis modeled the feature space as parametric Gaussian distribution, a strong and restrictive assumption that might not hold in reality. In this paper, we propose a novel framework, Non-Parametric Outlier Synthesis (NPOS), which generates artificial OOD training data and facilitates learning a reliable decision boundary between ID and OOD data. Importantly, our proposed synthesis approach does not make any distributional assumption on the ID embeddings, thereby offering strong flexibility and generality. We show that our synthesis approach can be mathematically interpreted as a rejection sampling framework. Extensive experiments show that NPOS can achieve superior OOD detection performance, outperforming the competitive rivals by a significant margin. Code is publicly available at https://github.com/deeplearning-wisc/npos.

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free models as the atomic interaction in the 3D space is explicitly modeled. However, current 3D target-aware models either rely on the voxelized atom densities or the autoregressive sampling process, which are not equivariant to rotation or easily violate geometric constraints resulting in unrealistic structures. In this work, we develop a 3D equivariant diffusion model to solve the above challenges. To achieve target-aware molecule design, our method learns a joint generative process of both continuous atom coordinates and categorical atom types with a SE(3)-equivariant network. Moreover, we show that our model can serve as an unsupervised feature extractor to estimate the binding affinity under proper parameterization, which provides an effective way for drug screening. To evaluate our model, we propose a comprehensive framework to evaluate the quality of sampled molecules from different dimensions. Empirical studies show our model could generate molecules with more realistic 3D structures and better affinities towards the protein targets, and improve binding affinity ranking and prediction without retraining.

Time series data introduces two key challenges for explainability methods: firstly, observations of the same feature over subsequent time steps are not independent, and secondly, the same feature can have varying importance to model predictions over time. In this paper, we propose Windowed Feature Importance in Time (WinIT), a feature removal based explainability approach to address these issues. Unlike existing feature removal explanation methods, WinIT explicitly accounts for the temporal dependence between different observations of the same feature in the construction of its importance score. We conduct an extensive empirical study on synthetic and real-world data, compare against a wide range of leading explainability methods, and explore the impact of various evaluation strategies. Our results show that WinIT achieves significant gains over existing methods, with more consistent performance across different evaluation metrics. Reliably explaining predictions of machine learning models is important given their wide-spread use. Explanations provide transparency and aid reliable decision making, especially in domains such as finance and healthcare, where explainability is often an ethical and legal requirement (Amann et al., 2020; Prenio & Yong, 2021). Multivariate time series data is ubiquitous in these sensitive domains, however explaining time series models has been relatively under explored. In this work we focus on saliency methods, a common approach to explainability that provides explanations by highlighting the importance of input features to model predictions (Baehrens et al., 2010; Mohseni et al., 2020). It has been shown that standard saliency methods underperform on deep learning models used in the time series domain (Ismail et al., 2020). In time series data, observations of the same feature at different points in time are typically related and their order matters.

Existing weak supervision approaches use all the data covered by weak signals to train a classifier. We show both theoretically and empirically that this is not always optimal. Intuitively, there is a tradeoff between the amount of weakly-labeled data and the precision of the weak labels. We explore this tradeoff by combining pretrained data representations with the cut statistic (Muhlenbach et al., 2004) to select (hopefully) high-quality subsets of the weakly-labeled training data. Subset selection applies to any label model and classifier and is very simple to plug in to existing weak supervision pipelines, requiring just a few lines of code. We show our subset selection method improves the performance of weak supervision for a wide range of label models, classifiers, and datasets. Using less weakly-labeled data improves the accuracy of weak supervision pipelines by up to 19% (absolute) on benchmark tasks.

Forming a molecular candidate set that contains a wide range of potentially effective compounds is crucial to the success of drug discovery. While most databases and machine-learning-based generation models aim to optimize particular chemical properties, there is limited literature on how to properly measure the coverage of the chemical space by those candidates included or generated. This problem is challenging due to the lack of formal criteria to select good measures of the chemical space. In this paper, we propose a novel evaluation framework for measures of the chemical space based on two analyses: an axiomatic analysis with three intuitive axioms that a good measure should obey, and an empirical analysis on the correlation between a measure and a proxy gold standard. Using this framework, we are able to identify #Circles, a new measure of chemical space coverage, which is superior to existing measures both analytically and empirically. We further evaluate how well the existing databases and generation models cover the chemical space in terms of #Circles. The results suggest that many generation models fail to explore a larger space over existing databases, which leads to new opportunities for improving generation models by encouraging exploration.

This paper presents a novel study of parameter-free attentive scoring for speaker verification. Parameter-free scoring provides the flexibility of comparing speaker representations without the need of an accompanying parametric scoring model. Inspired by the attention component in Transformer neural networks, we propose a variant of the scaled dot product attention mechanism to compare enrollment and test segment representations. In addition, this work explores the effect on performance of (i) different types of normalization, (ii) independent versus tied query/key estimation, (iii) varying the number of key-value pairs and (iv) pooling multiple enrollment utterance statistics. Experimental results for a 4 task average show that a simple parameter-free attentive scoring mechanism can improve the average EER by 10% over the best cosine similarity baseline.

Randomized Controlled Trials (RCTs) represent a gold standard when developing policy guidelines. However, RCTs are often narrow, and lack data on broader populations of interest. Causal effects in these populations are often estimated using observational datasets, which may suffer from unobserved confounding and selection bias. Given a set of observational estimates (e.g. from multiple studies), we propose a meta-algorithm that attempts to reject observational estimates that are biased. We do so using validation effects, causal effects that can be inferred from both RCT and observational data. After rejecting estimators that do not pass this test, we generate conservative confidence intervals on the extrapolated causal effects for subgroups not observed in the RCT. Under the assumption that at least one observational estimator is asymptotically normal and consistent for both the validation and extrapolated effects, we provide guarantees on the coverage probability of the intervals output by our algorithm. To facilitate hypothesis testing in settings where causal effect transportation across datasets is necessary, we give conditions under which a doubly-robust estimator of group average treatment effects is asymptotically normal, even when flexible machine learning methods are used for estimation of nuisance parameters. We illustrate the properties of our approach on semi-synthetic and real world datasets, and show that it compares favorably to standard meta-analysis techniques.

Humans naturally decompose their environment into entities at the appropriate level of abstraction to act in the world. Allowing machine learning algorithms to derive this decomposition in an unsupervised way has become an important line of research. However, current methods are restricted to simulated data or require additional information in the form of motion or depth in order to successfully discover objects. In this work, we overcome this limitation by showing that reconstructing features from models trained in a self-supervised manner is a sufficient training signal for object-centric representations to arise in a fully unsupervised way. Our approach, DINOSAUR, significantly out-performs existing image-based object-centric learning models on simulated data and is the first unsupervised object-centric model that scales to real-world datasets such as COCO and PASCAL VOC. DINOSAUR is conceptually simple and shows competitive performance compared to more involved pipelines from the computer vision literature.

In distributed or federated optimization and learning, communication between the different computing units is often the bottleneck and gradient compression is widely used to reduce the number of bits sent within each communication round of iterative methods. There are two classes of compression operators and separate algorithms making use of them. In the case of unbiased random compressors with bounded variance (e.g., rand-k), the DIANA algorithm of Mishchenko et al. (2019), which implements a variance reduction technique for handling the variance introduced by compression, is the current state of the art. In the case of biased and contractive compressors (e.g., top-k), the EF21 algorithm of Richt\'arik et al. (2021), which instead implements an error-feedback mechanism, is the current state of the art. These two classes of compression schemes and algorithms are distinct, with different analyses and proof techniques. In this paper, we unify them into a single framework and propose a new algorithm, recovering DIANA and EF21 as particular cases. Our general approach works with a new, larger class of compressors, which has two parameters, the bias and the variance, and includes unbiased and biased compressors as particular cases. This allows us to inherit the best of the two worlds: like EF21 and unlike DIANA, biased compressors, like top-k, whose good performance in practice is recognized, can be used. And like DIANA and unlike EF21, independent randomness at the compressors allows to mitigate the effects of compression, with the convergence rate improving when the number of parallel workers is large. This is the first time that an algorithm with all these features is proposed. We prove its linear convergence under certain conditions. Our approach takes a step towards better understanding of two so-far distinct worlds of communication-efficient distributed learning.