The tongue surface houses a range of papillae that are integral to the mechanics and chemistry of taste and textural sensation. Although gustatory function of papillae is well investigated, the uniqueness of papillae within and across individuals remains elusive. Here, we present the first machine learning framework on 3D microscopic scans of human papillae (n = 2092), uncovering the uniqueness of geometric and topological features of papillae. The finer differences in shapes of papillae are investigated computationally based on a number of features derived from discrete differential geometry and computational topology. Interpretable machine learning techniques show that persistent homology features of the papillae shape are the most effective in predicting the biological variables. Models trained on these features with small volumes of data samples predict the type of papillae with an accuracy of 85%. The papillae type classification models can map the spatial arrangement of filiform and fungiform papillae on a surface. Remarkably, the papillae are found to be distinctive across individuals and an individual can be identified with an accuracy of 48% among the 15 participants from a single papillae. Collectively, this is the first unprecedented evidence demonstrating that tongue papillae can serve as a unique identifier inspiring new research direction for food preferences and oral diagnostics.

This paper addresses aircraft delays, emphasizing their impact on safety and financial losses. To mitigate these issues, an innovative machine learning (ML)-enhanced landing scheduling methodology is proposed, aiming to improve automation and safety. Analyzing flight arrival delay scenarios reveals strong multimodal distributions and clusters in arrival flight time durations. A multi-stage conditional ML predictor enhances separation time prediction based on flight events. ML predictions are then integrated as safety constraints in a time-constrained traveling salesman problem formulation, solved using mixed-integer linear programming (MILP). Historical flight recordings and model predictions address uncertainties between successive flights, ensuring reliability. The proposed method is validated using real-world data from the Atlanta Air Route Traffic Control Center (ARTCC ZTL). Case studies demonstrate an average 17.2% reduction in total landing time compared to the First-Come-First-Served (FCFS) rule. Unlike FCFS, the proposed methodology considers uncertainties, instilling confidence in scheduling. The study concludes with remarks and outlines future research directions.

Vision-Language Models (VLMs) like CLIP have demonstrated remarkable applicability across a variety of downstream tasks, including zero-shot image classification. Recently, the use of prompts or adapters for efficient transfer learning has gained significant attention for effectively adapting to downstream tasks. However, the roles of vision and text prompts, as well as adapters in terms of generalization and transfer difficulty, have been overlooked, limiting performance on unseen tasks. In this paper, we empirically analyze how VLMs behave when using vision and text prompts, adapters, and a combination of these components, marking a novel exploration by our study. Our observations find that utilizing vision prompts for class separability and text adapters for task adaptation is crucial for adaptability and generalizability. Moreover, to improve generalization across every domain, we propose an adaptive ensemble method that effectively combines the general knowledge of VLMs with task-specific knowledge according to transfer difficulty. Upon experimenting with extensive benchmarks, our method consistently outperforms all baselines, particularly on unseen tasks, demonstrating the effectiveness of our proposed approach.

A key challenge of modern machine learning systems is to achieve Out-of-Distribution (OOD) generalization -- generalizing to target data whose distribution differs from that of source data. Despite its significant importance, the fundamental question of ``what are the most effective algorithms for OOD generalization'' remains open even under the standard setting of covariate shift. This paper addresses this fundamental question by proving that, surprisingly, classical Maximum Likelihood Estimation (MLE) purely using source data (without any modification) achieves the minimax optimality for covariate shift under the well-specified setting. That is, no algorithm performs better than MLE in this setting (up to a constant factor), justifying MLE is all you need. Our result holds for a very rich class of parametric models, and does not require any boundedness condition on the density ratio. We illustrate the wide applicability of our framework by instantiating it to three concrete examples -- linear regression, logistic regression, and phase retrieval. This paper further complement the study by proving that, under the misspecified setting, MLE is no longer the optimal choice, whereas Maximum Weighted Likelihood Estimator (MWLE) emerges as minimax optimal in certain scenarios.

We propose "collision cross-entropy" as a robust alternative to Shannon's cross-entropy (CE) loss when class labels are represented by soft categorical distributions y. In general, soft labels can naturally represent ambiguous targets in classification. They are particularly relevant for self-labeled clustering methods, where latent pseudo-labels are jointly estimated with the model parameters and uncertainty is prevalent. In case of soft labels, Shannon's CE teaches the model predictions to reproduce the uncertainty in each training example, which inhibits the model's ability to learn and generalize from these examples. As an alternative loss, we propose the negative log of "collision probability" that maximizes the chance of equality between two random variables, predicted class and unknown true class. We show that it has the properties of a generalized CE. The proposed collision CE agrees with Shannon's CE for one-hot labels, but the training from soft labels differs. For example, unlike Shannon's CE, data points where y is a uniform distribution have zero contribution to the training. Collision CE significantly improves classification supervised by soft uncertain targets. Unlike Shannon's, collision CE is symmetric for y and network predictions, which is particularly relevant when both distributions are estimated in the context of self-labeled clustering. Focusing on discriminative deep clustering where self-labeling and entropy-based losses are dominant, we show that the use of collision CE improves the state-of-the-art. We also derive an efficient EM algorithm that significantly speeds up the pseudo-label estimation with collision CE.

Out-of-distribution (OOD) detection is essential for the reliability of ML models. Most existing methods for OOD detection learn a fixed decision criterion from a given in-distribution dataset and apply it universally to decide if a data point is OOD. Recent work~\cite{fang2022is} shows that given only in-distribution data, it is impossible to reliably detect OOD data without extra assumptions. Motivated by the theoretical result and recent exploration of test-time adaptation methods, we propose a Non-Parametric Test Time \textbf{Ada}ptation framework for \textbf{O}ut-Of-\textbf{D}istribution \textbf{D}etection (\abbr). Unlike conventional methods, \abbr utilizes online test samples for model adaptation during testing, enhancing adaptability to changing data distributions. The framework incorporates detected OOD instances into decision-making, reducing false positive rates, particularly when ID and OOD distributions overlap significantly. We demonstrate the effectiveness of \abbr through comprehensive experiments on multiple OOD detection benchmarks, extensive empirical studies show that \abbr significantly improves the performance of OOD detection over state-of-the-art methods. Specifically, \abbr reduces the false positive rate (FPR95) by $23.23\%$ on the CIFAR-10 benchmarks and $38\%$ on the ImageNet-1k benchmarks compared to the advanced methods. Lastly, we theoretically verify the effectiveness of \abbr.

In deep learning classifiers, the cost function usually takes the form of a combination of SoftMax and CrossEntropy functions. The SoftMax unit transforms the scores predicted by the model network into assessments of the degree (probabilities) of an object's membership to a given class. On the other hand, CrossEntropy measures the divergence of this prediction from the distribution of target scores. This work introduces the ISBE functionality, justifying the thesis about the redundancy of cross entropy computation in deep learning of classifiers. Not only can we omit the calculation of entropy, but also, during back-propagation, there is no need to direct the error to the normalization unit for its backward transformation. Instead, the error is sent directly to the model's network. Using examples of perceptron and convolutional networks as classifiers of images from the MNIST collection, it is observed for ISBE that results are not degraded with SoftMax only, but also with other activation functions such as Sigmoid, Tanh, or their hard variants HardSigmoid and HardTanh. Moreover, up to three percent of time is saved within the total time of forward and backward stages. The article is addressed mainly to programmers and students interested in deep model learning. For example, it illustrates in code snippets possible ways to implement ISBE units, but also formally proves that the softmax trick only applies to the class of softmax functions with relocations.

Predicting the activities of compounds against protein-based or phenotypic assays using only a few known compounds and their activities is a common task in target-free drug discovery. Existing few-shot learning approaches are limited to predicting binary labels (active/inactive). However, in real-world drug discovery, degrees of compound activity are highly relevant. We study Few-Shot Compound Activity Prediction (FS-CAP) and design a novel neural architecture to meta-learn continuous compound activities across large bioactivity datasets. Our model aggregates encodings generated from the known compounds and their activities to capture assay information. We also introduce a separate encoder for the unknown compound. We show that FS-CAP surpasses traditional similarity-based techniques as well as other state of the art few-shot learning methods on a variety of target-free drug discovery settings and datasets.

Modern ML systems ingest data aggregated from diverse sources, such as synthetic, human-annotated, and live customer traffic. Understanding \textit{which} examples are important to the performance of a learning algorithm is crucial for efficient model training. Recently, a growing body of literature has given rise to various "influence scores," which use training artifacts such as model confidence or checkpointed gradients to identify important subsets of data. However, these methods have primarily been developed in computer vision settings, and it remains unclear how well they generalize to language-based tasks using pretrained models. In this paper, we explore the applicability of influence scores in language classification tasks. We evaluate a diverse subset of these scores on the SNLI dataset by quantifying accuracy changes in response to pruning training data through random and influence-score-based sampling. We then stress-test one of the scores -- "variance of gradients" (VoG) from Agarwal et al. (2022) -- in an NLU model stack that was exposed to dynamic user speech patterns in a voice assistant type of setting. Our experiments demonstrate that in many cases, encoder-based language models can be finetuned on roughly 50% of the original data without degradation in performance metrics. Along the way, we summarize lessons learned from applying out-of-the-box implementations of influence scores, quantify the effects of noisy and class-imbalanced data, and offer recommendations on score-based sampling for better accuracy and training efficiency.

Drug combination refers to the use of two or more drugs to treat a specific disease at the same time. It is currently the mainstream way to treat complex diseases. Compared with single drugs, drug combinations have better efficacy and can better inhibit toxicity and drug resistance. The computational model based on deep learning concatenates the representation of multiple drugs and the corresponding cell line feature as input, and the output is whether the drug combination can have an inhibitory effect on the cell line. However, this strategy of concatenating multiple representations has the following defects: the alignment of drug representation and cell line representation is ignored, resulting in the synergistic relationship not being reflected positionally in the embedding space. Moreover, the alignment measurement function in deep learning cannot be suitable for drug synergy prediction tasks due to differences in input types. Therefore, in this work, we propose a graph convolutional network with multi-representation alignment (GCNMRA) for predicting drug synergy. In the GCNMRA model, we designed a multi-representation alignment function suitable for the drug synergy prediction task so that the positional relationship between drug representations and cell line representation is reflected in the embedding space. In addition, the vector modulus of drug representations and cell line representation is considered to improve the accuracy of calculation results and accelerate model convergence. Finally, many relevant experiments were run on multiple drug synergy datasets to verify the effectiveness of the above innovative elements and the excellence of the GCNMRA model.