Daily Papers

Scientific archives now contain hundreds of petabytes of data across genomics, ecology, climate, and molecular biology that could reveal undiscovered patterns if systematically analyzed at scale. Large-scale, weakly-supervised datasets in language and vision have driven the development of foundation models whose internal representations encode structure (patterns, co-occurrences and statistical regularities) beyond their training objectives. Most existing methods extract structure only for pre-specified targets; they excel at confirmation but do not support open-ended discovery of unknown patterns. We ask whether sparse autoencoders (SAEs) can enable open-ended feature discovery from foundation model representations. We evaluate this question in controlled rediscovery studies, where the learned SAE features are tested for alignment with semantic concepts on a standard segmentation benchmark and compared against strong label-free alternatives on concept-alignment metrics. Applied to ecological imagery, the same procedure surfaces fine-grained anatomical structure without access to segmentation or part labels, providing a scientific case study with ground-truth validation. While our experiments focus on vision with an ecology case study, the method is domain-agnostic and applicable to models in other sciences (e.g., proteins, genomics, weather). Our results indicate that sparse decomposition provides a practical instrument for exploring what scientific foundation models have learned, an important prerequisite for moving from confirmation to genuine discovery.

Automated feature engineering plays a critical role in improving predictive model performance for tabular learning tasks. Traditional automated feature engineering methods are limited by their reliance on pre-defined transformations within fixed, manually designed search spaces, often neglecting domain knowledge. Recent advances using Large Language Models (LLMs) have enabled the integration of domain knowledge into the feature engineering process. However, existing LLM-based approaches use direct prompting or rely solely on validation scores for feature selection, failing to leverage insights from prior feature discovery experiments or establish meaningful reasoning between feature generation and data-driven performance. To address these challenges, we propose LLM-FE, a novel framework that combines evolutionary search with the domain knowledge and reasoning capabilities of LLMs to automatically discover effective features for tabular learning tasks. LLM-FE formulates feature engineering as a program search problem, where LLMs propose new feature transformation programs iteratively, and data-driven feedback guides the search process. Our results demonstrate that LLM-FE consistently outperforms state-of-the-art baselines, significantly enhancing the performance of tabular prediction models across diverse classification and regression benchmarks.

Sparse Autoencoders (SAEs) are a promising approach for extracting neural network representations by learning a sparse and overcomplete decomposition of the network's internal activations. However, SAEs are traditionally trained considering only activation values and not the effect those activations have on downstream computations. This limits the information available to learn features, and biases the autoencoder towards neglecting features which are represented with small activation values but strongly influence model outputs. To address this, we introduce Gradient SAEs (g-SAEs), which modify the k-sparse autoencoder architecture by augmenting the TopK activation function to rely on the gradients of the input activation when selecting the k elements. For a given sparsity level, g-SAEs produce reconstructions that are more faithful to original network performance when propagated through the network. Additionally, we find evidence that g-SAEs learn latents that are on average more effective at steering models in arbitrary contexts. By considering the downstream effects of activations, our approach leverages the dual nature of neural network features as both representations, retrospectively, and actions, prospectively. While previous methods have approached the problem of feature discovery primarily focused on the former aspect, g-SAEs represent a step towards accounting for the latter as well.

Sparse autoencoders (SAEs) are a technique for sparse decomposition of neural network activations into human-interpretable features. However, current SAEs suffer from feature absorption, where specialized features capture instances of general features creating representation holes, and feature composition, where independent features merge into composite representations. In this work, we introduce Orthogonal SAE (OrtSAE), a novel approach aimed to mitigate these issues by enforcing orthogonality between the learned features. By implementing a new training procedure that penalizes high pairwise cosine similarity between SAE features, OrtSAE promotes the development of disentangled features while scaling linearly with the SAE size, avoiding significant computational overhead. We train OrtSAE across different models and layers and compare it with other methods. We find that OrtSAE discovers 9% more distinct features, reduces feature absorption (by 65%) and composition (by 15%), improves performance on spurious correlation removal (+6%), and achieves on-par performance for other downstream tasks compared to traditional SAEs.

We study the new task of class-incremental Novel Class Discovery (class-iNCD), which refers to the problem of discovering novel categories in an unlabelled data set by leveraging a pre-trained model that has been trained on a labelled data set containing disjoint yet related categories. Apart from discovering novel classes, we also aim at preserving the ability of the model to recognize previously seen base categories. Inspired by rehearsal-based incremental learning methods, in this paper we propose a novel approach for class-iNCD which prevents forgetting of past information about the base classes by jointly exploiting base class feature prototypes and feature-level knowledge distillation. We also propose a self-training clustering strategy that simultaneously clusters novel categories and trains a joint classifier for both the base and novel classes. This makes our method able to operate in a class-incremental setting. Our experiments, conducted on three common benchmarks, demonstrate that our method significantly outperforms state-of-the-art approaches. Code is available at https://github.com/OatmealLiu/class-iNCD

We propose Deep Feature Factorization (DFF), a method capable of localizing similar semantic concepts within an image or a set of images. We use DFF to gain insight into a deep convolutional neural network's learned features, where we detect hierarchical cluster structures in feature space. This is visualized as heat maps, which highlight semantically matching regions across a set of images, revealing what the network `perceives' as similar. DFF can also be used to perform co-segmentation and co-localization, and we report state-of-the-art results on these tasks.

We study the intriguing connection between visual data, deep networks, and the brain. Our method creates a universal channel alignment by using brain voxel fMRI response prediction as the training objective. We discover that deep networks, trained with different objectives, share common feature channels across various models. These channels can be clustered into recurring sets, corresponding to distinct brain regions, indicating the formation of visual concepts. Tracing the clusters of channel responses onto the images, we see semantically meaningful object segments emerge, even without any supervised decoder. Furthermore, the universal feature alignment and the clustering of channels produce a picture and quantification of how visual information is processed through the different network layers, which produces precise comparisons between the networks.

There often is a dilemma between ease of optimization and robust out-of-distribution (OoD) generalization. For instance, many OoD methods rely on penalty terms whose optimization is challenging. They are either too strong to optimize reliably or too weak to achieve their goals. We propose to initialize the networks with a rich representation containing a palette of potentially useful features, ready to be used by even simple models. On the one hand, a rich representation provides a good initialization for the optimizer. On the other hand, it also provides an inductive bias that helps OoD generalization. Such a representation is constructed with the Rich Feature Construction (RFC) algorithm, also called the Bonsai algorithm, which consists of a succession of training episodes. During discovery episodes, we craft a multi-objective optimization criterion and its associated datasets in a manner that prevents the network from using the features constructed in the previous iterations. During synthesis episodes, we use knowledge distillation to force the network to simultaneously represent all the previously discovered features. Initializing the networks with Bonsai representations consistently helps six OoD methods achieve top performance on ColoredMNIST benchmark. The same technique substantially outperforms comparable results on the Wilds Camelyon17 task, eliminates the high result variance that plagues other methods, and makes hyperparameter tuning and model selection more reliable.

It is commonplace to encounter heterogeneous or nonstationary data, of which the underlying generating process changes across domains or over time. Such a distribution shift feature presents both challenges and opportunities for causal discovery. In this paper, we develop a framework for causal discovery from such data, called Constraint-based causal Discovery from heterogeneous/NOnstationary Data (CD-NOD), to find causal skeleton and directions and estimate the properties of mechanism changes. First, we propose an enhanced constraint-based procedure to detect variables whose local mechanisms change and recover the skeleton of the causal structure over observed variables. Second, we present a method to determine causal orientations by making use of independent changes in the data distribution implied by the underlying causal model, benefiting from information carried by changing distributions. After learning the causal structure, next, we investigate how to efficiently estimate the "driving force" of the nonstationarity of a causal mechanism. That is, we aim to extract from data a low-dimensional representation of changes. The proposed methods are nonparametric, with no hard restrictions on data distributions and causal mechanisms, and do not rely on window segmentation. Furthermore, we find that data heterogeneity benefits causal structure identification even with particular types of confounders. Finally, we show the connection between heterogeneity/nonstationarity and soft intervention in causal discovery. Experimental results on various synthetic and real-world data sets (task-fMRI and stock market data) are presented to demonstrate the efficacy of the proposed methods.

New Intent Discovery (NID) aims to recognize known and infer new intent categories with the help of limited labeled and large-scale unlabeled data. The task is addressed as a feature-clustering problem and recent studies augment instance representation. However, existing methods fail to capture cluster-friendly representations, since they show less capability to effectively control and coordinate within-cluster and between-cluster distances. Tailored to the NID problem, we propose a Robust and Adaptive Prototypical learning (RAP) framework for globally distinct decision boundaries for both known and new intent categories. Specifically, a robust prototypical attracting learning (RPAL) method is designed to compel instances to gravitate toward their corresponding prototype, achieving greater within-cluster compactness. To attain larger between-cluster separation, another adaptive prototypical dispersing learning (APDL) method is devised to maximize the between-cluster distance from the prototype-to-prototype perspective. Experimental results evaluated on three challenging benchmarks (CLINC, BANKING, and StackOverflow) of our method with better cluster-friendly representation demonstrate that RAP brings in substantial improvements over the current state-of-the-art methods (even large language model) by a large margin (average +5.5% improvement).

Despite the improved accuracy of deep neural networks, the discovery of adversarial examples has raised serious safety concerns. Most existing approaches for crafting adversarial examples necessitate some knowledge (architecture, parameters, etc.) of the network at hand. In this paper, we focus on image classifiers and propose a feature-guided black-box approach to test the safety of deep neural networks that requires no such knowledge. Our algorithm employs object detection techniques such as SIFT (Scale Invariant Feature Transform) to extract features from an image. These features are converted into a mutable saliency distribution, where high probability is assigned to pixels that affect the composition of the image with respect to the human visual system. We formulate the crafting of adversarial examples as a two-player turn-based stochastic game, where the first player's objective is to minimise the distance to an adversarial example by manipulating the features, and the second player can be cooperative, adversarial, or random. We show that, theoretically, the two-player game can con- verge to the optimal strategy, and that the optimal strategy represents a globally minimal adversarial image. For Lipschitz networks, we also identify conditions that provide safety guarantees that no adversarial examples exist. Using Monte Carlo tree search we gradually explore the game state space to search for adversarial examples. Our experiments show that, despite the black-box setting, manipulations guided by a perception-based saliency distribution are competitive with state-of-the-art methods that rely on white-box saliency matrices or sophisticated optimization procedures. Finally, we show how our method can be used to evaluate robustness of neural networks in safety-critical applications such as traffic sign recognition in self-driving cars.

Generalized Continual Category Discovery (GCCD) tackles learning from sequentially arriving, partially labeled datasets while uncovering new categories. Traditional methods depend on feature distillation to prevent forgetting the old knowledge. However, this strategy restricts the model's ability to adapt and effectively distinguish new categories. To address this, we introduce a novel technique integrating a learnable projector with feature distillation, thus enhancing model adaptability without sacrificing past knowledge. The resulting distribution shift of the previously learned categories is mitigated with the auxiliary category adaptation network. We demonstrate that while each component offers modest benefits individually, their combination - dubbed CAMP (Category Adaptation Meets Projected distillation) - significantly improves the balance between learning new information and retaining old. CAMP exhibits superior performance across several GCCD and Class Incremental Learning scenarios. The code is available at https://github.com/grypesc/CAMP.

Activation patching is a standard method in mechanistic interpretability for localizing the components of a model responsible for specific behaviors, but it is computationally expensive to apply at scale. Attribution patching offers a faster, gradient-based approximation, yet suffers from noise and reduced reliability in deep, highly non-linear networks. In this work, we introduce Relevance Patching (RelP), which replaces the local gradients in attribution patching with propagation coefficients derived from Layer-wise Relevance Propagation (LRP). LRP propagates the network's output backward through the layers, redistributing relevance to lower-level components according to local propagation rules that ensure properties such as relevance conservation or improved signal-to-noise ratio. Like attribution patching, RelP requires only two forward passes and one backward pass, maintaining computational efficiency while improving faithfulness. We validate RelP across a range of models and tasks, showing that it more accurately approximates activation patching than standard attribution patching, particularly when analyzing residual stream and MLP outputs in the Indirect Object Identification (IOI) task. For instance, for MLP outputs in GPT-2 Large, attribution patching achieves a Pearson correlation of 0.006, whereas RelP reaches 0.956, highlighting the improvement offered by RelP. Additionally, we compare the faithfulness of sparse feature circuits identified by RelP and Integrated Gradients (IG), showing that RelP achieves comparable faithfulness without the extra computational cost associated with IG.

Dictionary learning (DL) has emerged as a powerful interpretability tool for large language models. By extracting known concepts (e.g., Golden-Gate Bridge) from human-interpretable data (e.g., text), sparse DL can elucidate a model's inner workings. In this work, we ask if DL can also be used to discover unknown concepts from less human-interpretable scientific data (e.g., cell images), ultimately enabling modern approaches to scientific discovery. As a first step, we use DL algorithms to study microscopy foundation models trained on multi-cell image data, where little prior knowledge exists regarding which high-level concepts should arise. We show that sparse dictionaries indeed extract biologically-meaningful concepts such as cell type and genetic perturbation type. We also propose a new DL algorithm, Iterative Codebook Feature Learning~(ICFL), and combine it with a pre-processing step that uses PCA whitening from a control dataset. In our experiments, we demonstrate that both ICFL and PCA improve the selectivity of extracted features compared to TopK sparse autoencoders.

Recent advances in deep learning have significantly improved the performance of various computer vision applications. However, discovering novel categories in an incremental learning scenario remains a challenging problem due to the lack of prior knowledge about the number and nature of new categories. Existing methods for novel category discovery are limited by their reliance on labeled datasets and prior knowledge about the number of novel categories and the proportion of novel samples in the batch. To address the limitations and more accurately reflect real-world scenarios, in this paper, we propose a novel unsupervised class incremental learning approach for discovering novel categories on unlabeled sets without prior knowledge. The proposed method fine-tunes the feature extractor and proxy anchors on labeled sets, then splits samples into old and novel categories and clusters on the unlabeled dataset. Furthermore, the proxy anchors-based exemplar generates representative category vectors to mitigate catastrophic forgetting. Experimental results demonstrate that our proposed approach outperforms the state-of-the-art methods on fine-grained datasets under real-world scenarios.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

We show that existing unsupervised methods on large language model (LLM) activations do not discover knowledge -- instead they seem to discover whatever feature of the activations is most prominent. The idea behind unsupervised knowledge elicitation is that knowledge satisfies a consistency structure, which can be used to discover knowledge. We first prove theoretically that arbitrary features (not just knowledge) satisfy the consistency structure of a particular leading unsupervised knowledge-elicitation method, contrast-consistent search (Burns et al. - arXiv:2212.03827). We then present a series of experiments showing settings in which unsupervised methods result in classifiers that do not predict knowledge, but instead predict a different prominent feature. We conclude that existing unsupervised methods for discovering latent knowledge are insufficient, and we contribute sanity checks to apply to evaluating future knowledge elicitation methods. Conceptually, we hypothesise that the identification issues explored here, e.g. distinguishing a model's knowledge from that of a simulated character's, will persist for future unsupervised methods.

Open-vocabulary 3D Object Detection (OV-3DDet) aims to detect objects from an arbitrary list of categories within a 3D scene, which remains seldom explored in the literature. There are primarily two fundamental problems in OV-3DDet, i.e., localizing and classifying novel objects. This paper aims at addressing the two problems simultaneously via a unified framework, under the condition of limited base categories. To localize novel 3D objects, we propose an effective 3D Novel Object Discovery strategy, which utilizes both the 3D box geometry priors and 2D semantic open-vocabulary priors to generate pseudo box labels of the novel objects. To classify novel object boxes, we further develop a cross-modal alignment module based on discovered novel boxes, to align feature spaces between 3D point cloud and image/text modalities. Specifically, the alignment process contains a class-agnostic and a class-discriminative alignment, incorporating not only the base objects with annotations but also the increasingly discovered novel objects, resulting in an iteratively enhanced alignment. The novel box discovery and crossmodal alignment are jointly learned to collaboratively benefit each other. The novel object discovery can directly impact the cross-modal alignment, while a better feature alignment can, in turn, boost the localization capability, leading to a unified OV-3DDet framework, named CoDA, for simultaneous novel object localization and classification. Extensive experiments on two challenging datasets (i.e., SUN-RGBD and ScanNet) demonstrate the effectiveness of our method and also show a significant mAP improvement upon the best-performing alternative method by 80%. Codes and pre-trained models are released on the project page.

Sparse dictionary learning has been a rapidly growing technique in mechanistic interpretability to attack superposition and extract more human-understandable features from model activations. We ask a further question based on the extracted more monosemantic features: How do we recognize circuits connecting the enormous amount of dictionary features? We propose a circuit discovery framework alternative to activation patching. Our framework suffers less from out-of-distribution and proves to be more efficient in terms of asymptotic complexity. The basic unit in our framework is dictionary features decomposed from all modules writing to the residual stream, including embedding, attention output and MLP output. Starting from any logit, dictionary feature or attention score, we manage to trace down to lower-level dictionary features of all tokens and compute their contribution to these more interpretable and local model behaviors. We dig in a small transformer trained on a synthetic task named Othello and find a number of human-understandable fine-grained circuits inside of it.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

Learning from a large corpus of data, pre-trained models have achieved impressive progress nowadays. As popular generative pre-training, diffusion models capture both low-level visual knowledge and high-level semantic relations. In this paper, we propose to exploit such knowledgeable diffusion models for mainstream discriminative tasks, i.e., unsupervised object discovery: saliency segmentation and object localization. However, the challenges exist as there is one structural difference between generative and discriminative models, which limits the direct use. Besides, the lack of explicitly labeled data significantly limits performance in unsupervised settings. To tackle these issues, we introduce DiffusionSeg, one novel synthesis-exploitation framework containing two-stage strategies. To alleviate data insufficiency, we synthesize abundant images, and propose a novel training-free AttentionCut to obtain masks in the first synthesis stage. In the second exploitation stage, to bridge the structural gap, we use the inversion technique, to map the given image back to diffusion features. These features can be directly used by downstream architectures. Extensive experiments and ablation studies demonstrate the superiority of adapting diffusion for unsupervised object discovery.

Unsupervised domain adaptation (UDA) has proven to be highly effective in transferring knowledge from a label-rich source domain to a label-scarce target domain. However, the presence of additional novel categories in the target domain has led to the development of open-set domain adaptation (ODA) and universal domain adaptation (UNDA). Existing ODA and UNDA methods treat all novel categories as a single, unified unknown class and attempt to detect it during training. However, we found that domain variance can lead to more significant view-noise in unsupervised data augmentation, which affects the effectiveness of contrastive learning (CL) and causes the model to be overconfident in novel category discovery. To address these issues, a framework named Soft-contrastive All-in-one Network (SAN) is proposed for ODA and UNDA tasks. SAN includes a novel data-augmentation-based soft contrastive learning (SCL) loss to fine-tune the backbone for feature transfer and a more human-intuitive classifier to improve new class discovery capability. The SCL loss weakens the adverse effects of the data augmentation view-noise problem which is amplified in domain transfer tasks. The All-in-One (AIO) classifier overcomes the overconfidence problem of current mainstream closed-set and open-set classifiers. Visualization and ablation experiments demonstrate the effectiveness of the proposed innovations. Furthermore, extensive experiment results on ODA and UNDA show that SAN outperforms existing state-of-the-art methods.

This paper introduces MauBERT, a multilingual extension of HuBERT that leverages articulatory features for robust cross-lingual phonetic representation learning. We continue HuBERT pre-training with supervision based on a phonetic-to-articulatory feature mapping in 55 languages. Our models learn from multilingual data to predict articulatory features or phones, resulting in language-independent representations that capture multilingual phonetic properties. Through comprehensive ABX discriminability testing, we show MauBERT models produce more context-invariant representations than state-of-the-art multilingual self-supervised learning models. Additionally, the models effectively adapt to unseen languages and casual speech with minimal self-supervised fine-tuning (10 hours of speech). This establishes an effective approach for instilling linguistic inductive biases in self-supervised speech models.

Concept Bottleneck Models (CBMs) have recently been proposed to address the 'black-box' problem of deep neural networks, by first mapping images to a human-understandable concept space and then linearly combining concepts for classification. Such models typically require first coming up with a set of concepts relevant to the task and then aligning the representations of a feature extractor to map to these concepts. However, even with powerful foundational feature extractors like CLIP, there are no guarantees that the specified concepts are detectable. In this work, we leverage recent advances in mechanistic interpretability and propose a novel CBM approach -- called Discover-then-Name-CBM (DN-CBM) -- that inverts the typical paradigm: instead of pre-selecting concepts based on the downstream classification task, we use sparse autoencoders to first discover concepts learnt by the model, and then name them and train linear probes for classification. Our concept extraction strategy is efficient, since it is agnostic to the downstream task, and uses concepts already known to the model. We perform a comprehensive evaluation across multiple datasets and CLIP architectures and show that our method yields semantically meaningful concepts, assigns appropriate names to them that make them easy to interpret, and yields performant and interpretable CBMs. Code available at https://github.com/neuroexplicit-saar/discover-then-name.

Generative models have been very popular in the recent years for their image generation capabilities. GAN-based models are highly regarded for their disentangled latent space, which is a key feature contributing to their success in controlled image editing. On the other hand, diffusion models have emerged as powerful tools for generating high-quality images. However, the latent space of diffusion models is not as thoroughly explored or understood. Existing methods that aim to explore the latent space of diffusion models usually relies on text prompts to pinpoint specific semantics. However, this approach may be restrictive in areas such as art, fashion, or specialized fields like medicine, where suitable text prompts might not be available or easy to conceive thus limiting the scope of existing work. In this paper, we propose an unsupervised method to discover latent semantics in text-to-image diffusion models without relying on text prompts. Our method takes a small set of unlabeled images from specific domains, such as faces or cats, and a pre-trained diffusion model, and discovers diverse semantics in unsupervised fashion using a contrastive learning objective. Moreover, the learned directions can be applied simultaneously, either within the same domain (such as various types of facial edits) or across different domains (such as applying cat and face edits within the same image) without interfering with each other. Our extensive experiments show that our method achieves highly disentangled edits, outperforming existing approaches in both diffusion-based and GAN-based latent space editing methods.

Fine-grained classification often requires recognizing specific object parts, such as beak shape and wing patterns for birds. Encouraging a fine-grained classification model to first detect such parts and then using them to infer the class could help us gauge whether the model is indeed looking at the right details better than with interpretability methods that provide a single attribution map. We propose PDiscoNet to discover object parts by using only image-level class labels along with priors encouraging the parts to be: discriminative, compact, distinct from each other, equivariant to rigid transforms, and active in at least some of the images. In addition to using the appropriate losses to encode these priors, we propose to use part-dropout, where full part feature vectors are dropped at once to prevent a single part from dominating in the classification, and part feature vector modulation, which makes the information coming from each part distinct from the perspective of the classifier. Our results on CUB, CelebA, and PartImageNet show that the proposed method provides substantially better part discovery performance than previous methods while not requiring any additional hyper-parameter tuning and without penalizing the classification performance. The code is available at https://github.com/robertdvdk/part_detection.

Face clustering has attracted rising research interest recently to take advantage of massive amounts of face images on the web. State-of-the-art performance has been achieved by Graph Convolutional Networks (GCN) due to their powerful representation capacity. However, existing GCN-based methods build face graphs mainly according to kNN relations in the feature space, which may lead to a lot of noise edges connecting two faces of different classes. The face features will be polluted when messages pass along these noise edges, thus degrading the performance of GCNs. In this paper, a novel algorithm named Ada-NETS is proposed to cluster faces by constructing clean graphs for GCNs. In Ada-NETS, each face is transformed to a new structure space, obtaining robust features by considering face features of the neighbour images. Then, an adaptive neighbour discovery strategy is proposed to determine a proper number of edges connecting to each face image. It significantly reduces the noise edges while maintaining the good ones to build a graph with clean yet rich edges for GCNs to cluster faces. Experiments on multiple public clustering datasets show that Ada-NETS significantly outperforms current state-of-the-art methods, proving its superiority and generalization. Code is available at https://github.com/damo-cv/Ada-NETS.

We present a simple self-supervised method to enhance the performance of ViT features for dense downstream tasks. Our Lightweight Feature Transform (LiFT) is a straightforward and compact postprocessing network that can be applied to enhance the features of any pre-trained ViT backbone. LiFT is fast and easy to train with a self-supervised objective, and it boosts the density of ViT features for minimal extra inference cost. Furthermore, we demonstrate that LiFT can be applied with approaches that use additional task-specific downstream modules, as we integrate LiFT with ViTDet for COCO detection and segmentation. Despite the simplicity of LiFT, we find that it is not simply learning a more complex version of bilinear interpolation. Instead, our LiFT training protocol leads to several desirable emergent properties that benefit ViT features in dense downstream tasks. This includes greater scale invariance for features, and better object boundary maps. By simply training LiFT for a few epochs, we show improved performance on keypoint correspondence, detection, segmentation, and object discovery tasks. Overall, LiFT provides an easy way to unlock the benefits of denser feature arrays for a fraction of the computational cost. For more details, refer to our project page at https://www.cs.umd.edu/~sakshams/LiFT/.

The strength of modern generative models lies in their ability to be controlled through text-based prompts. Typical "hard" prompts are made from interpretable words and tokens, and must be hand-crafted by humans. There are also "soft" prompts, which consist of continuous feature vectors. These can be discovered using powerful optimization methods, but they cannot be easily interpreted, re-used across models, or plugged into a text-based interface. We describe an approach to robustly optimize hard text prompts through efficient gradient-based optimization. Our approach automatically generates hard text-based prompts for both text-to-image and text-to-text applications. In the text-to-image setting, the method creates hard prompts for diffusion models, allowing API users to easily generate, discover, and mix and match image concepts without prior knowledge on how to prompt the model. In the text-to-text setting, we show that hard prompts can be automatically discovered that are effective in tuning LMs for classification.

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks pose a significant challenge in both image representation learning and task modeling. Yet, existing methods only focus on a specific caption task that translates a molecular image into its graph structure, i.e., OCSR. In this paper, we propose the Optical Chemical Structure Understanding (OCSU) task, which extends OCSR to molecular image caption from motif level to molecule level and abstract level. We present two approaches for that, including an OCSR-based method and an end-to-end OCSR-free method. The proposed Double-Check achieves SOTA OCSR performance on real-world patent and journal article scenarios via attentive feature enhancement for local ambiguous atoms. Cascading with SMILES-based molecule understanding methods, it can leverage the power of existing task-specific models for OCSU. While Mol-VL is an end-to-end optimized VLM-based model. An OCSU dataset, Vis-CheBI20, is built based on the widely used CheBI20 dataset for training and evaluation. Extensive experimental results on Vis-CheBI20 demonstrate the effectiveness of the proposed approaches. Improving OCSR capability can lead to a better OCSU performance for OCSR-based approach, and the SOTA performance of Mol-VL demonstrates the great potential of end-to-end approach.

Self-attributing neural networks (SANNs) present a potential path towards interpretable models for high-dimensional problems, but often face significant trade-offs in performance. In this work, we formally prove a lower bound on errors of per-feature SANNs, whereas group-based SANNs can achieve zero error and thus high performance. Motivated by these insights, we propose Sum-of-Parts (SOP), a framework that transforms any differentiable model into a group-based SANN, where feature groups are learned end-to-end without group supervision. SOP achieves state-of-the-art performance for SANNs on vision and language tasks, and we validate that the groups are interpretable on a range of quantitative and semantic metrics. We further validate the utility of SOP explanations in model debugging and cosmological scientific discovery. Our code is available at https://github.com/BrachioLab/sop

Unsupervised video Object-Centric Learning (OCL) is promising as it enables object-level scene representation and dynamics modeling as we humans do. Mainstream video OCL methods adopt a recurrent architecture: An aggregator aggregates current video frame into object features, termed slots, under some queries; A transitioner transits current slots to queries for the next frame. This is an effective architecture but all existing implementations both (i1) neglect to incorporate next frame features, the most informative source for query prediction, and (i2) fail to learn transition dynamics, the knowledge essential for query prediction. To address these issues, we propose Random Slot-Feature pair for learning Query prediction (RandSF.Q): (t1) We design a new transitioner to incorporate both slots and features, which provides more information for query prediction; (t2) We train the transitioner to predict queries from slot-feature pairs randomly sampled from available recurrences, which drives it to learn transition dynamics. Experiments on scene representation demonstrate that our method surpass existing video OCL methods significantly, e.g., up to 10 points on object discovery, setting new state-of-the-art. Such superiority also benefits downstream tasks like dynamics modeling. Our core source code and training logs are available as the supplement.

Novel Categories Discovery (NCD) facilitates learning from a partially annotated label space and enables deep learning (DL) models to operate in an open-world setting by identifying and differentiating instances of novel classes based on the labeled data notions. One of the primary assumptions of NCD is that the novel label space is perfectly disjoint and can be equipartitioned, but it is rarely realized by most NCD approaches in practice. To better align with this assumption, we propose a novel single-stage joint optimization-based NCD method, Negative learning, Entropy, and Variance regularization NCD (NEV-NCD). We demonstrate the efficacy of NEV-NCD in previously unexplored NCD applications of video action recognition (VAR) with the public UCF101 dataset and a curated in-house partial action-space annotated multi-view video dataset. We perform a thorough ablation study by varying the composition of final joint loss and associated hyper-parameters. During our experiments with UCF101 and multi-view action dataset, NEV-NCD achieves ~ 83% classification accuracy in test instances of labeled data. NEV-NCD achieves ~ 70% clustering accuracy over unlabeled data outperforming both naive baselines (by ~ 40%) and state-of-the-art pseudo-labeling-based approaches (by ~ 3.5%) over both datasets. Further, we propose to incorporate optional view-invariant feature learning with the multiview dataset to identify novel categories from novel viewpoints. Our additional view-invariance constraint improves the discriminative accuracy for both known and unknown categories by ~ 10% for novel viewpoints.

Contrastive learning, a prominent approach to representation learning, traditionally assumes positive pairs are closely related samples (the same image or class) and negative pairs are distinct samples. We challenge this assumption by proposing to learn from arbitrary pairs, allowing any pair of samples to be positive within our framework.The primary challenge of the proposed approach lies in applying contrastive learning to disparate pairs which are semantically distant. Motivated by the discovery that SimCLR can separate given arbitrary pairs (e.g., garter snake and table lamp) in a subspace, we propose a feature filter in the condition of class pairs that creates the requisite subspaces by gate vectors selectively activating or deactivating dimensions. This filter can be optimized through gradient descent within a conventional contrastive learning mechanism. We present Hydra, a universal contrastive learning framework for visual representations that extends conventional contrastive learning to accommodate arbitrary pairs. Our approach is validated using IN1K, where 1K diverse classes compose 500,500 pairs, most of them being distinct. Surprisingly, Hydra achieves superior performance in this challenging setting. Additional benefits include the prevention of dimensional collapse and the discovery of class relationships. Our work highlights the value of learning common features of arbitrary pairs and potentially broadens the applicability of contrastive learning techniques on the sample pairs with weak relationships.

Context: Exhaustive fuzzing of modern JavaScript engines is infeasible due to the vast number of program states and execution paths. Coverage-guided fuzzers waste effort on low-risk inputs, often ignoring vulnerability-triggering ones that do not increase coverage. Existing heuristics proposed to mitigate this require expert effort, are brittle, and hard to adapt. Objective: We propose a data-centric, LLM-boosted alternative that learns from historical vulnerabilities to automatically identify minimal static (code) and dynamic (runtime) features for detecting high-risk inputs. Method: Guided by historical V8 bugs, iterative prompting generated 115 static and 49 dynamic features, with the latter requiring only five trace flags, minimizing instrumentation cost. After feature selection, 41 features remained to train an XGBoost model to predict high-risk inputs during fuzzing. Results: Combining static and dynamic features yields over 85% precision and under 1% false alarms. Only 25% of these features are needed for comparable performance, showing that most of the search space is irrelevant. Conclusion: This work introduces feature-guided fuzzing, an automated data-driven approach that replaces coverage with data-directed inference, guiding fuzzers toward high-risk states for faster, targeted, and reproducible vulnerability discovery. To support open science, all scripts and data are available at https://github.com/KKGanguly/DataCentricFuzzJS .

While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and properties remains a challenge. Here, we introduce a multi-constraint molecular generation large language model, TSMMG, which, akin to a student, incorporates knowledge from various small models and tools, namely, the 'teachers'. To train TSMMG, we construct a large set of text-molecule pairs by extracting molecular knowledge from these 'teachers', enabling it to generate novel molecules that conform to the descriptions through various text prompts. We experimentally show that TSMMG remarkably performs in generating molecules meeting complex, natural language-described property requirements across two-, three-, and four-constraint tasks, with an average molecular validity of over 99% and success ratio of 82.58%, 68.03%, and 67.48%, respectively. The model also exhibits adaptability through zero-shot testing, creating molecules that satisfy combinations of properties that have not been encountered. It can comprehend text inputs with various language styles, extending beyond the confines of outlined prompts, as confirmed through empirical validation. Additionally, the knowledge distillation feature of TSMMG contributes to the continuous enhancement of small models, while the innovative approach to dataset construction effectively addresses the issues of data scarcity and quality, which positions TSMMG as a promising tool in the domains of drug discovery and materials science.

The unbiased learning to rank (ULTR) problem has been greatly advanced by recent deep learning techniques and well-designed debias algorithms. However, promising results on the existing benchmark datasets may not be extended to the practical scenario due to the following disadvantages observed from those popular benchmark datasets: (1) outdated semantic feature extraction where state-of-the-art large scale pre-trained language models like BERT cannot be exploited due to the missing of the original text;(2) incomplete display features for in-depth study of ULTR, e.g., missing the displayed abstract of documents for analyzing the click necessary bias; (3) lacking real-world user feedback, leading to the prevalence of synthetic datasets in the empirical study. To overcome the above disadvantages, we introduce the Baidu-ULTR dataset. It involves randomly sampled 1.2 billion searching sessions and 7,008 expert annotated queries, which is orders of magnitude larger than the existing ones. Baidu-ULTR provides:(1) the original semantic feature and a pre-trained language model for easy usage; (2) sufficient display information such as position, displayed height, and displayed abstract, enabling the comprehensive study of different biases with advanced techniques such as causal discovery and meta-learning; and (3) rich user feedback on search result pages (SERPs) like dwelling time, allowing for user engagement optimization and promoting the exploration of multi-task learning in ULTR. In this paper, we present the design principle of Baidu-ULTR and the performance of benchmark ULTR algorithms on this new data resource, favoring the exploration of ranking for long-tail queries and pre-training tasks for ranking. The Baidu-ULTR dataset and corresponding baseline implementation are available at https://github.com/ChuXiaokai/baidu_ultr_dataset.

This paper describes MAIA, a Multimodal Automated Interpretability Agent. MAIA is a system that uses neural models to automate neural model understanding tasks like feature interpretation and failure mode discovery. It equips a pre-trained vision-language model with a set of tools that support iterative experimentation on subcomponents of other models to explain their behavior. These include tools commonly used by human interpretability researchers: for synthesizing and editing inputs, computing maximally activating exemplars from real-world datasets, and summarizing and describing experimental results. Interpretability experiments proposed by MAIA compose these tools to describe and explain system behavior. We evaluate applications of MAIA to computer vision models. We first characterize MAIA's ability to describe (neuron-level) features in learned representations of images. Across several trained models and a novel dataset of synthetic vision neurons with paired ground-truth descriptions, MAIA produces descriptions comparable to those generated by expert human experimenters. We then show that MAIA can aid in two additional interpretability tasks: reducing sensitivity to spurious features, and automatically identifying inputs likely to be mis-classified.

Image style transfer aims to imbue digital imagery with the distinctive attributes of style targets, such as colors, brushstrokes, shapes, whilst concurrently preserving the semantic integrity of the content. Despite the advancements in arbitrary style transfer methods, a prevalent challenge remains the delicate equilibrium between content semantics and style attributes. Recent developments in large-scale text-to-image diffusion models have heralded unprecedented synthesis capabilities, albeit at the expense of relying on extensive and often imprecise textual descriptions to delineate artistic styles. Addressing these limitations, this paper introduces DiffStyler, a novel approach that facilitates efficient and precise arbitrary image style transfer. DiffStyler lies the utilization of a text-to-image Stable Diffusion model-based LoRA to encapsulate the essence of style targets. This approach, coupled with strategic cross-LoRA feature and attention injection, guides the style transfer process. The foundation of our methodology is rooted in the observation that LoRA maintains the spatial feature consistency of UNet, a discovery that further inspired the development of a mask-wise style transfer technique. This technique employs masks extracted through a pre-trained FastSAM model, utilizing mask prompts to facilitate feature fusion during the denoising process, thereby enabling localized style transfer that preserves the original image's unaffected regions. Moreover, our approach accommodates multiple style targets through the use of corresponding masks. Through extensive experimentation, we demonstrate that DiffStyler surpasses previous methods in achieving a more harmonious balance between content preservation and style integration.

Sparse Autoencoders (SAEs) have emerged as a powerful unsupervised method for extracting sparse representations from language models, yet scalable training remains a significant challenge. We introduce a suite of 256 SAEs, trained on each layer and sublayer of the Llama-3.1-8B-Base model, with 32K and 128K features. Modifications to a state-of-the-art SAE variant, Top-K SAEs, are evaluated across multiple dimensions. In particular, we assess the generalizability of SAEs trained on base models to longer contexts and fine-tuned models. Additionally, we analyze the geometry of learned SAE latents, confirming that feature splitting enables the discovery of new features. The Llama Scope SAE checkpoints are publicly available at~https://huggingface.co/fnlp/Llama-Scope, alongside our scalable training, interpretation, and visualization tools at https://github.com/OpenMOSS/Language-Model-SAEs. These contributions aim to advance the open-source Sparse Autoencoder ecosystem and support mechanistic interpretability research by reducing the need for redundant SAE training.

A variety of recent papers discuss the application of Shapley values, a concept for explaining coalitional games, for feature attribution in machine learning. However, the correct way to connect a machine learning model to a coalitional game has been a source of controversy. The two main approaches that have been proposed differ in the way that they condition on known features, using either (1) an interventional or (2) an observational conditional expectation. While previous work has argued that one of the two approaches is preferable in general, we argue that the choice is application dependent. Furthermore, we argue that the choice comes down to whether it is desirable to be true to the model or true to the data. We use linear models to investigate this choice. After deriving an efficient method for calculating observational conditional expectation Shapley values for linear models, we investigate how correlation in simulated data impacts the convergence of observational conditional expectation Shapley values. Finally, we present two real data examples that we consider to be representative of possible use cases for feature attribution -- (1) credit risk modeling and (2) biological discovery. We show how a different choice of value function performs better in each scenario, and how possible attributions are impacted by modeling choices.

Transformers have recently emerged as a powerful tool for learning visual representations. In this paper, we identify and characterize artifacts in feature maps of both supervised and self-supervised ViT networks. The artifacts correspond to high-norm tokens appearing during inference primarily in low-informative background areas of images, that are repurposed for internal computations. We propose a simple yet effective solution based on providing additional tokens to the input sequence of the Vision Transformer to fill that role. We show that this solution fixes that problem entirely for both supervised and self-supervised models, sets a new state of the art for self-supervised visual models on dense visual prediction tasks, enables object discovery methods with larger models, and most importantly leads to smoother feature maps and attention maps for downstream visual processing.

Given the complexity and lack of transparency in deep neural networks (DNNs), extensive efforts have been made to make these systems more interpretable or explain their behaviors in accessible terms. Unlike most reviews, which focus on algorithmic and model-centric perspectives, this work takes a "data-centric" view, examining how data collection, processing, and analysis contribute to explainable AI (XAI). We categorize existing work into three categories subject to their purposes: interpretations of deep models, referring to feature attributions and reasoning processes that correlate data points with model outputs; influences of training data, examining the impact of training data nuances, such as data valuation and sample anomalies, on decision-making processes; and insights of domain knowledge, discovering latent patterns and fostering new knowledge from data and models to advance social values and scientific discovery. Specifically, we distill XAI methodologies into data mining operations on training and testing data across modalities, such as images, text, and tabular data, as well as on training logs, checkpoints, models and other DNN behavior descriptors. In this way, our study offers a comprehensive, data-centric examination of XAI from a lens of data mining methods and applications.

Machine learning models, such as neural networks, decision trees, random forests, and gradient boosting machines, accept a feature vector, and provide a prediction. These models learn in a supervised fashion where we provide feature vectors mapped to the expected output. It is common practice to engineer new features from the provided feature set. Such engineered features will either augment or replace portions of the existing feature vector. These engineered features are essentially calculated fields based on the values of the other features. Engineering such features is primarily a manual, time-consuming task. Additionally, each type of model will respond differently to different kinds of engineered features. This paper reports empirical research to demonstrate what kinds of engineered features are best suited to various machine learning model types. We provide this recommendation by generating several datasets that we designed to benefit from a particular type of engineered feature. The experiment demonstrates to what degree the machine learning model can synthesize the needed feature on its own. If a model can synthesize a planned feature, it is not necessary to provide that feature. The research demonstrated that the studied models do indeed perform differently with various types of engineered features.

Representation learning has been a critical topic in machine learning. In Click-through Rate Prediction, most features are represented as embedding vectors and learned simultaneously with other parameters in the model. With the development of CTR models, feature representation learning has become a trending topic and has been extensively studied by both industrial and academic researchers in recent years. This survey aims at summarizing the feature representation learning in a broader picture and pave the way for future research. To achieve such a goal, we first present a taxonomy of current research methods on feature representation learning following two main issues: (i) which feature to represent and (ii) how to represent these features. Then we give a detailed description of each method regarding these two issues. Finally, the review concludes with a discussion on the future directions of this field.

The design of modern recommender systems relies on understanding which parts of the feature space are relevant for solving a given recommendation task. However, real-world data sets in this domain are often characterized by their large size, sparsity, and noise, making it challenging to identify meaningful signals. Feature ranking represents an efficient branch of algorithms that can help address these challenges by identifying the most informative features and facilitating the automated search for more compact and better-performing models (AutoML). We introduce OutRank, a system for versatile feature ranking and data quality-related anomaly detection. OutRank was built with categorical data in mind, utilizing a variant of mutual information that is normalized with regard to the noise produced by features of the same cardinality. We further extend the similarity measure by incorporating information on feature similarity and combined relevance. The proposed approach's feasibility is demonstrated by speeding up the state-of-the-art AutoML system on a synthetic data set with no performance loss. Furthermore, we considered a real-life click-through-rate prediction data set where it outperformed strong baselines such as random forest-based approaches. The proposed approach enables exploration of up to 300% larger feature spaces compared to AutoML-only approaches, enabling faster search for better models on off-the-shelf hardware.

In this paper we introduce Feature Gradients, a gradient-based search algorithm for feature selection. Our approach extends a recent result on the estimation of learnability in the sublinear data regime by showing that the calculation can be performed iteratively (i.e., in mini-batches) and in linear time and space with respect to both the number of features D and the sample size N . This, along with a discrete-to-continuous relaxation of the search domain, allows for an efficient, gradient-based search algorithm among feature subsets for very large datasets. Crucially, our algorithm is capable of finding higher-order correlations between features and targets for both the N > D and N < D regimes, as opposed to approaches that do not consider such interactions and/or only consider one regime. We provide experimental demonstration of the algorithm in small and large sample-and feature-size settings.

The goal of automated feature generation is to liberate machine learning experts from the laborious task of manual feature generation, which is crucial for improving the learning performance of tabular data. The major challenge in automated feature generation is to efficiently and accurately identify effective features from a vast pool of candidate features. In this paper, we present OpenFE, an automated feature generation tool that provides competitive results against machine learning experts. OpenFE achieves high efficiency and accuracy with two components: 1) a novel feature boosting method for accurately evaluating the incremental performance of candidate features and 2) a two-stage pruning algorithm that performs feature pruning in a coarse-to-fine manner. Extensive experiments on ten benchmark datasets show that OpenFE outperforms existing baseline methods by a large margin. We further evaluate OpenFE in two Kaggle competitions with thousands of data science teams participating. In the two competitions, features generated by OpenFE with a simple baseline model can beat 99.3% and 99.6% data science teams respectively. In addition to the empirical results, we provide a theoretical perspective to show that feature generation can be beneficial in a simple yet representative setting. The code is available at https://github.com/ZhangTP1996/OpenFE.

Scientific discovery is a cumulative process and requires new ideas to be situated within an ever-expanding landscape of existing knowledge. An emerging and critical challenge is how to identify conceptually relevant prior work from rapidly growing literature, and assess how a new idea differentiates from existing research. Current embedding approaches typically conflate distinct conceptual aspects into single representations and cannot support fine-grained literature retrieval; meanwhile, LLM-based evaluators are subject to sycophancy biases, failing to provide discriminative novelty assessment. To tackle these challenges, we introduce the Ideation Space, a structured representation that decomposes scientific knowledge into three distinct dimensions, i.e., research problem, methodology, and core findings, each learned through contrastive training. This framework enables principled measurement of conceptual distance between ideas, and modeling of ideation transitions that capture the logical connections within a proposed idea. Building upon this representation, we propose a Hierarchical Sub-Space Retrieval framework for efficient, targeted literature retrieval, and a Decomposed Novelty Assessment algorithm that identifies which aspects of an idea are novel. Extensive experiments demonstrate substantial improvements, where our approach achieves Recall@30 of 0.329 (16.7% over baselines), our ideation transition retrieval reaches Hit Rate@30 of 0.643, and novelty assessment attains 0.37 correlation with expert judgments. In summary, our work provides a promising paradigm for future research on accelerating and evaluating scientific discovery.

Dynamic feature selection, where we sequentially query features to make accurate predictions with a minimal budget, is a promising paradigm to reduce feature acquisition costs and provide transparency into a model's predictions. The problem is challenging, however, as it requires both predicting with arbitrary feature sets and learning a policy to identify valuable selections. Here, we take an information-theoretic perspective and prioritize features based on their mutual information with the response variable. The main challenge is implementing this policy, and we design a new approach that estimates the mutual information in a discriminative rather than generative fashion. Building on our approach, we then introduce several further improvements: allowing variable feature budgets across samples, enabling non-uniform feature costs, incorporating prior information, and exploring modern architectures to handle partial inputs. Our experiments show that our method provides consistent gains over recent methods across a variety of datasets.

Survey data can contain a high number of features while having a comparatively low quantity of examples. Machine learning models that attempt to predict outcomes from survey data under these conditions can overfit and result in poor generalizability. One remedy to this issue is feature selection, which attempts to select an optimal subset of features to learn upon. A relatively unexplored source of information in the feature selection process is the usage of textual names of features, which may be semantically indicative of which features are relevant to a target outcome. The relationships between feature names and target names can be evaluated using language models (LMs) to produce semantic textual similarity (STS) scores, which can then be used to select features. We examine the performance using STS to select features directly and in the minimal-redundancy-maximal-relevance (mRMR) algorithm. The performance of STS as a feature selection metric is evaluated against preliminary survey data collected as a part of a clinical study on persistent post-surgical pain (PPSP). The results suggest that features selected with STS can result in higher performance models compared to traditional feature selection algorithms.

Click-through prediction (CTR) models transform features into latent vectors and enumerate possible feature interactions to improve performance based on the input feature set. Therefore, when selecting an optimal feature set, we should consider the influence of both feature and its interaction. However, most previous works focus on either feature field selection or only select feature interaction based on the fixed feature set to produce the feature set. The former restricts search space to the feature field, which is too coarse to determine subtle features. They also do not filter useless feature interactions, leading to higher computation costs and degraded model performance. The latter identifies useful feature interaction from all available features, resulting in many redundant features in the feature set. In this paper, we propose a novel method named OptFS to address these problems. To unify the selection of feature and its interaction, we decompose the selection of each feature interaction into the selection of two correlated features. Such a decomposition makes the model end-to-end trainable given various feature interaction operations. By adopting feature-level search space, we set a learnable gate to determine whether each feature should be within the feature set. Because of the large-scale search space, we develop a learning-by-continuation training scheme to learn such gates. Hence, OptFS generates the feature set only containing features which improve the final prediction results. Experimentally, we evaluate OptFS on three public datasets, demonstrating OptFS can optimize feature sets which enhance the model performance and further reduce both the storage and computational cost.

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

Choosing which properties of the data to use as input to multivariate decision algorithms -- a.k.a. feature selection -- is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on Distance Correlation (DisCo), and demonstrate its effectiveness on the tasks of boosted top- and W-tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters.

Novel Class Discovery (NCD) is a growing field where we are given during training a labeled set of known classes and an unlabeled set of different classes that must be discovered. In recent years, many methods have been proposed to address this problem, and the field has begun to mature. In this paper, we provide a comprehensive survey of the state-of-the-art NCD methods. We start by formally defining the NCD problem and introducing important notions. We then give an overview of the different families of approaches, organized by the way they transfer knowledge from the labeled set to the unlabeled set. We find that they either learn in two stages, by first extracting knowledge from the labeled data only and then applying it to the unlabeled data, or in one stage by conjointly learning on both sets. For each family, we describe their general principle and detail a few representative methods. Then, we briefly introduce some new related tasks inspired by the increasing number of NCD works. We also present some common tools and techniques used in NCD, such as pseudo labeling, self-supervised learning and contrastive learning. Finally, to help readers unfamiliar with the NCD problem differentiate it from other closely related domains, we summarize some of the closest areas of research and discuss their main differences.

Discovering novel concepts in unlabelled datasets and in a continuous manner is an important desideratum of lifelong learners. In the literature such problems have been partially addressed under very restricted settings, where novel classes are learned by jointly accessing a related labelled set (e.g., NCD) or by leveraging only a supervisedly pre-trained model (e.g., class-iNCD). In this work we challenge the status quo in class-iNCD and propose a learning paradigm where class discovery occurs continuously and truly unsupervisedly, without needing any related labelled set. In detail, we propose to exploit the richer priors from strong self-supervised pre-trained models (PTM). To this end, we propose simple baselines, composed of a frozen PTM backbone and a learnable linear classifier, that are not only simple to implement but also resilient under longer learning scenarios. We conduct extensive empirical evaluation on a multitude of benchmarks and show the effectiveness of our proposed baselines when compared with sophisticated state-of-the-art methods. The code is open source.

Feature selection is the problem of selecting a subset of features for a machine learning model that maximizes model quality subject to a budget constraint. For neural networks, prior methods, including those based on ell_1 regularization, attention, and other techniques, typically select the entire feature subset in one evaluation round, ignoring the residual value of features during selection, i.e., the marginal contribution of a feature given that other features have already been selected. We propose a feature selection algorithm called Sequential Attention that achieves state-of-the-art empirical results for neural networks. This algorithm is based on an efficient one-pass implementation of greedy forward selection and uses attention weights at each step as a proxy for feature importance. We give theoretical insights into our algorithm for linear regression by showing that an adaptation to this setting is equivalent to the classical Orthogonal Matching Pursuit (OMP) algorithm, and thus inherits all of its provable guarantees. Our theoretical and empirical analyses offer new explanations towards the effectiveness of attention and its connections to overparameterization, which may be of independent interest.

The success of machine learning algorithms generally depends on data representation, and we hypothesize that this is because different representations can entangle and hide more or less the different explanatory factors of variation behind the data. Although specific domain knowledge can be used to help design representations, learning with generic priors can also be used, and the quest for AI is motivating the design of more powerful representation-learning algorithms implementing such priors. This paper reviews recent work in the area of unsupervised feature learning and deep learning, covering advances in probabilistic models, auto-encoders, manifold learning, and deep networks. This motivates longer-term unanswered questions about the appropriate objectives for learning good representations, for computing representations (i.e., inference), and the geometrical connections between representation learning, density estimation and manifold learning.

Recent work has proposed the linear representation hypothesis: that language models perform computation by manipulating one-dimensional representations of concepts ("features") in activation space. In contrast, we explore whether some language model representations may be inherently multi-dimensional. We begin by developing a rigorous definition of irreducible multi-dimensional features based on whether they can be decomposed into either independent or non-co-occurring lower-dimensional features. Motivated by these definitions, we design a scalable method that uses sparse autoencoders to automatically find multi-dimensional features in GPT-2 and Mistral 7B. These auto-discovered features include strikingly interpretable examples, e.g. circular features representing days of the week and months of the year. We identify tasks where these exact circles are used to solve computational problems involving modular arithmetic in days of the week and months of the year. Finally, we provide evidence that these circular features are indeed the fundamental unit of computation in these tasks with intervention experiments on Mistral 7B and Llama 3 8B, and we find further circular representations by breaking down the hidden states for these tasks into interpretable components.

Machine learning has achieved remarkable success in many applications. However, existing studies are largely based on the closed-world assumption, which assumes that the environment is stationary, and the model is fixed once deployed. In many real-world applications, this fundamental and rather naive assumption may not hold because an open environment is complex, dynamic, and full of unknowns. In such cases, rejecting unknowns, discovering novelties, and then incrementally learning them, could enable models to be safe and evolve continually as biological systems do. This paper provides a holistic view of open-world machine learning by investigating unknown rejection, novel class discovery, and class-incremental learning in a unified paradigm. The challenges, principles, and limitations of current methodologies are discussed in detail. Finally, we discuss several potential directions for future research. This paper aims to provide a comprehensive introduction to the emerging open-world machine learning paradigm, to help researchers build more powerful AI systems in their respective fields, and to promote the development of artificial general intelligence.

We introduce methods for discovering and applying sparse feature circuits. These are causally implicated subnetworks of human-interpretable features for explaining language model behaviors. Circuits identified in prior work consist of polysemantic and difficult-to-interpret units like attention heads or neurons, rendering them unsuitable for many downstream applications. In contrast, sparse feature circuits enable detailed understanding of unanticipated mechanisms. Because they are based on fine-grained units, sparse feature circuits are useful for downstream tasks: We introduce SHIFT, where we improve the generalization of a classifier by ablating features that a human judges to be task-irrelevant. Finally, we demonstrate an entirely unsupervised and scalable interpretability pipeline by discovering thousands of sparse feature circuits for automatically discovered model behaviors.

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

Machine learning has emerged as a powerful tool for scientific discovery, enabling researchers to extract meaningful insights from complex datasets. For instance, it has facilitated the identification of disease-predictive genes from gene expression data, significantly advancing healthcare. However, the traditional process for analyzing such datasets demands substantial human effort and expertise for the data selection, processing, and analysis. To address this challenge, we introduce a novel framework, a Team of AI-made Scientists (TAIS), designed to streamline the scientific discovery pipeline. TAIS comprises simulated roles, including a project manager, data engineer, and domain expert, each represented by a Large Language Model (LLM). These roles collaborate to replicate the tasks typically performed by data scientists, with a specific focus on identifying disease-predictive genes. Furthermore, we have curated a benchmark dataset to assess TAIS's effectiveness in gene identification, demonstrating our system's potential to significantly enhance the efficiency and scope of scientific exploration. Our findings represent a solid step towards automating scientific discovery through large language models.

Dataset summarisation is a fruitful approach to dataset inspection. However, when applied to a single dataset the discovery of visual concepts is restricted to those most prominent. We argue that a comparative approach can expand upon this paradigm to enable richer forms of dataset inspection that go beyond the most prominent concepts. To enable dataset comparison we present a module that learns concept-level prototypes across datasets. We leverage self-supervised learning to discover these prototypes without supervision, and we demonstrate the benefits of our approach in two case-studies. Our findings show that dataset comparison extends dataset inspection and we hope to encourage more works in this direction. Code and usage instructions available at https://github.com/Nanne/ProtoSim

Learning features from data is one of the defining characteristics of deep learning, but our theoretical understanding of the role features play in deep learning is still rudimentary. To address this gap, we introduce a new tool, the interaction tensor, for empirically analyzing the interaction between data and model through features. With the interaction tensor, we make several key observations about how features are distributed in data and how models with different random seeds learn different features. Based on these observations, we propose a conceptual framework for feature learning. Under this framework, the expected accuracy for a single hypothesis and agreement for a pair of hypotheses can both be derived in closed-form. We demonstrate that the proposed framework can explain empirically observed phenomena, including the recently discovered Generalization Disagreement Equality (GDE) that allows for estimating the generalization error with only unlabeled data. Further, our theory also provides explicit construction of natural data distributions that break the GDE. Thus, we believe this work provides valuable new insight into our understanding of feature learning.

Recent advances in LLMs have made automated scientific research the next frontline in the path to artificial superintelligence. However, these systems are bound either to tasks of narrow scope or the limited creative capabilities of LLMs. We propose Spacer, a scientific discovery system that develops creative and factually grounded concepts without external intervention. Spacer attempts to achieve this via 'deliberate decontextualization,' an approach that disassembles information into atomic units - keywords - and draws creativity from unexplored connections between them. Spacer consists of (i) Nuri, an inspiration engine that builds keyword sets, and (ii) the Manifesting Pipeline that refines these sets into elaborate scientific statements. Nuri extracts novel, high-potential keyword sets from a keyword graph built with 180,000 academic publications in biological fields. The Manifesting Pipeline finds links between keywords, analyzes their logical structure, validates their plausibility, and ultimately drafts original scientific concepts. According to our experiments, the evaluation metric of Nuri accurately classifies high-impact publications with an AUROC score of 0.737. Our Manifesting Pipeline also successfully reconstructs core concepts from the latest top-journal articles solely from their keyword sets. An LLM-based scoring system estimates that this reconstruction was sound for over 85% of the cases. Finally, our embedding space analysis shows that outputs from Spacer are significantly more similar to leading publications compared with those from SOTA LLMs.

We introduce the concept of programmable feature engineering for time series modeling and propose a feature programming framework. This framework generates large amounts of predictive features for noisy multivariate time series while allowing users to incorporate their inductive bias with minimal effort. The key motivation of our framework is to view any multivariate time series as a cumulative sum of fine-grained trajectory increments, with each increment governed by a novel spin-gas dynamical Ising model. This fine-grained perspective motivates the development of a parsimonious set of operators that summarize multivariate time series in an abstract fashion, serving as the foundation for large-scale automated feature engineering. Numerically, we validate the efficacy of our method on several synthetic and real-world noisy time series datasets.

Feature engineering has become one of the most important steps to improve model prediction performance, and to produce quality datasets. However, this process requires non-trivial domain-knowledge which involves a time-consuming process. Thereby, automating such process has become an active area of research and of interest in industrial applications. In this paper, a novel method, called Meta-learning and Causality Based Feature Engineering (MACFE), is proposed; our method is based on the use of meta-learning, feature distribution encoding, and causality feature selection. In MACFE, meta-learning is used to find the best transformations, then the search is accelerated by pre-selecting "original" features given their causal relevance. Experimental evaluations on popular classification datasets show that MACFE can improve the prediction performance across eight classifiers, outperforms the current state-of-the-art methods in average by at least 6.54%, and obtains an improvement of 2.71% over the best previous works.

The problem of Novel Class Discovery (NCD) consists in extracting knowledge from a labeled set of known classes to accurately partition an unlabeled set of novel classes. While NCD has recently received a lot of attention from the community, it is often solved on computer vision problems and under unrealistic conditions. In particular, the number of novel classes is usually assumed to be known in advance, and their labels are sometimes used to tune hyperparameters. Methods that rely on these assumptions are not applicable in real-world scenarios. In this work, we focus on solving NCD in tabular data when no prior knowledge of the novel classes is available. To this end, we propose to tune the hyperparameters of NCD methods by adapting the k-fold cross-validation process and hiding some of the known classes in each fold. Since we have found that methods with too many hyperparameters are likely to overfit these hidden classes, we define a simple deep NCD model. This method is composed of only the essential elements necessary for the NCD problem and performs impressively well under realistic conditions. Furthermore, we find that the latent space of this method can be used to reliably estimate the number of novel classes. Additionally, we adapt two unsupervised clustering algorithms (k-means and Spectral Clustering) to leverage the knowledge of the known classes. Extensive experiments are conducted on 7 tabular datasets and demonstrate the effectiveness of the proposed method and hyperparameter tuning process, and show that the NCD problem can be solved without relying on knowledge from the novel classes.

Interactions among features are central to understanding the behavior of machine learning models. Recent research has made significant strides in detecting and quantifying feature interactions in single predictive models. However, we argue that the feature interactions extracted from a single pre-specified model may not be trustworthy since: a well-trained predictive model may not preserve the true feature interactions and there exist multiple well-performing predictive models that differ in feature interaction strengths. Thus, we recommend exploring feature interaction strengths in a model class of approximately equally accurate predictive models. In this work, we introduce the feature interaction score (FIS) in the context of a Rashomon set, representing a collection of models that achieve similar accuracy on a given task. We propose a general and practical algorithm to calculate the FIS in the model class. We demonstrate the properties of the FIS via synthetic data and draw connections to other areas of statistics. Additionally, we introduce a Halo plot for visualizing the feature interaction variance in high-dimensional space and a swarm plot for analyzing FIS in a Rashomon set. Experiments with recidivism prediction and image classification illustrate how feature interactions can vary dramatically in importance for similarly accurate predictive models. Our results suggest that the proposed FIS can provide valuable insights into the nature of feature interactions in machine learning models.

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes standard molecular feature extraction methods based on circular fingerprints. We show that these data-driven features are more interpretable, and have better predictive performance on a variety of tasks.

There has been a lot of recent interest in adopting machine learning methods for scientific and engineering applications. This has in large part been inspired by recent successes and advances in the domains of Natural Language Processing (NLP) and Image Classification (IC). However, scientific and engineering problems have their own unique characteristics and requirements raising new challenges for effective design and deployment of machine learning approaches. There is a strong need for further mathematical developments on the foundations of machine learning methods to increase the level of rigor of employed methods and to ensure more reliable and interpretable results. Also as reported in the recent literature on state-of-the-art results and indicated by the No Free Lunch Theorems of statistical learning theory incorporating some form of inductive bias and domain knowledge is essential to success. Consequently, even for existing and widely used methods there is a strong need for further mathematical work to facilitate ways to incorporate prior scientific knowledge and related inductive biases into learning frameworks and algorithms. We briefly discuss these topics and discuss some ideas proceeding in this direction.

Fine-tuning is widely used to adapt language models for specific goals, often leveraging real-world data such as patient records, customer-service interactions, or web content in languages not covered in pre-training. These datasets are typically massive, noisy, and often confidential, making their direct inspection challenging. However, understanding them is essential for guiding model deployment and informing decisions about data cleaning or suppressing any harmful behaviors learned during fine-tuning. In this study, we introduce the task of novelty discovery through generation, which aims to identify novel properties of a fine-tuning dataset by generating examples that illustrate these properties. Our approach, Contrastive Generative Exploration (CGE), assumes no direct access to the data but instead relies on a pre-trained model and the same model after fine-tuning. By contrasting the predictions of these two models, CGE can generate examples that highlight novel characteristics of the fine-tuning data. However, this simple approach may produce examples that are too similar to one another, failing to capture the full range of novel phenomena present in the dataset. We address this by introducing an iterative version of CGE, where the previously generated examples are used to update the pre-trained model, and this updated model is then contrasted with the fully fine-tuned model to generate the next example, promoting diversity in the generated outputs. Our experiments demonstrate the effectiveness of CGE in detecting novel content, such as toxic language, as well as new natural and programming languages. Furthermore, we show that CGE remains effective even when models are fine-tuned using differential privacy techniques.

Interpretability is becoming an active research topic as machine learning (ML) models are more widely used to make critical decisions. Tabular data is one of the most commonly used modes of data in diverse applications such as healthcare and finance. Much of the existing interpretability methods used for tabular data only report feature-importance scores -- either locally (per example) or globally (per model) -- but they do not provide interpretation or visualization of how the features interact. We address this limitation by introducing Feature Vectors, a new global interpretability method designed for tabular datasets. In addition to providing feature-importance, Feature Vectors discovers the inherent semantic relationship among features via an intuitive feature visualization technique. Our systematic experiments demonstrate the empirical utility of this new method by applying it to several real-world datasets. We further provide an easy-to-use Python package for Feature Vectors.

Machine learning research has advanced in multiple aspects, including model structures and learning methods. The effort to automate such research, known as AutoML, has also made significant progress. However, this progress has largely focused on the architecture of neural networks, where it has relied on sophisticated expert-designed layers as building blocks---or similarly restrictive search spaces. Our goal is to show that AutoML can go further: it is possible today to automatically discover complete machine learning algorithms just using basic mathematical operations as building blocks. We demonstrate this by introducing a novel framework that significantly reduces human bias through a generic search space. Despite the vastness of this space, evolutionary search can still discover two-layer neural networks trained by backpropagation. These simple neural networks can then be surpassed by evolving directly on tasks of interest, e.g. CIFAR-10 variants, where modern techniques emerge in the top algorithms, such as bilinear interactions, normalized gradients, and weight averaging. Moreover, evolution adapts algorithms to different task types: e.g., dropout-like techniques appear when little data is available. We believe these preliminary successes in discovering machine learning algorithms from scratch indicate a promising new direction for the field.

Keeping track of scientific challenges, advances and emerging directions is a fundamental part of research. However, researchers face a flood of papers that hinders discovery of important knowledge. In biomedicine, this directly impacts human lives. To address this problem, we present a novel task of extraction and search of scientific challenges and directions, to facilitate rapid knowledge discovery. We construct and release an expert-annotated corpus of texts sampled from full-length papers, labeled with novel semantic categories that generalize across many types of challenges and directions. We focus on a large corpus of interdisciplinary work relating to the COVID-19 pandemic, ranging from biomedicine to areas such as AI and economics. We apply a model trained on our data to identify challenges and directions across the corpus and build a dedicated search engine. In experiments with 19 researchers and clinicians using our system, we outperform a popular scientific search engine in assisting knowledge discovery. Finally, we show that models trained on our resource generalize to the wider biomedical domain and to AI papers, highlighting its broad utility. We make our data, model and search engine publicly available. https://challenges.apps.allenai.org/

In an era of exponential scientific growth, identifying novel research ideas is crucial and challenging in academia. Despite potential, the lack of an appropriate benchmark dataset hinders the research of novelty detection. More importantly, simply adopting existing NLP technologies, e.g., retrieving and then cross-checking, is not a one-size-fits-all solution due to the gap between textual similarity and idea conception. In this paper, we propose to harness large language models (LLMs) for scientific novelty detection (ND), associated with two new datasets in marketing and NLP domains. To construct the considerate datasets for ND, we propose to extract closure sets of papers based on their relationship, and then summarize their main ideas based on LLMs. To capture idea conception, we propose to train a lightweight retriever by distilling the idea-level knowledge from LLMs to align ideas with similar conception, enabling efficient and accurate idea retrieval for LLM novelty detection. Experiments show our method consistently outperforms others on the proposed benchmark datasets for idea retrieval and ND tasks. Codes and data are available at https://anonymous.4open.science/r/NoveltyDetection-10FB/.

In Novel Class Discovery (NCD), the goal is to find new classes in an unlabeled set given a labeled set of known but different classes. While NCD has recently gained attention from the community, no framework has yet been proposed for heterogeneous tabular data, despite being a very common representation of data. In this paper, we propose TabularNCD, a new method for discovering novel classes in tabular data. We show a way to extract knowledge from already known classes to guide the discovery process of novel classes in the context of tabular data which contains heterogeneous variables. A part of this process is done by a new method for defining pseudo labels, and we follow recent findings in Multi-Task Learning to optimize a joint objective function. Our method demonstrates that NCD is not only applicable to images but also to heterogeneous tabular data.

Truly intelligent systems are expected to make critical decisions with incomplete and uncertain data. Active feature acquisition (AFA), where features are sequentially acquired to improve the prediction, is a step towards this goal. However, current AFA models all deal with a small set of candidate features and have difficulty scaling to a large feature space. Moreover, they are ignorant about the valid domains where they can predict confidently, thus they can be vulnerable to out-of-distribution (OOD) inputs. In order to remedy these deficiencies and bring AFA models closer to practical use, we propose several techniques to advance the current AFA approaches. Our framework can easily handle a large number of features using a hierarchical acquisition policy and is more robust to OOD inputs with the help of an OOD detector for partially observed data. Extensive experiments demonstrate the efficacy of our framework over strong baselines.

The cycle of scientific discovery is frequently bottlenecked by the slow, manual creation of software to support computational experiments. To address this, we present an AI system that creates expert-level scientific software whose goal is to maximize a quality metric. The system uses a Large Language Model (LLM) and Tree Search (TS) to systematically improve the quality metric and intelligently navigate the large space of possible solutions. The system achieves expert-level results when it explores and integrates complex research ideas from external sources. The effectiveness of tree search is demonstrated across a wide range of benchmarks. In bioinformatics, it discovered 40 novel methods for single-cell data analysis that outperformed the top human-developed methods on a public leaderboard. In epidemiology, it generated 14 models that outperformed the CDC ensemble and all other individual models for forecasting COVID-19 hospitalizations. Our method also produced state-of-the-art software for geospatial analysis, neural activity prediction in zebrafish, time series forecasting and numerical solution of integrals. By devising and implementing novel solutions to diverse tasks, the system represents a significant step towards accelerating scientific progress.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

The extraction of a small number of relevant insights from vast amounts of data is a crucial component of data-driven decision-making. However, accomplishing this task requires considerable technical skills, domain expertise, and human labor. This study explores the potential of using Large Language Models (LLMs) to automate the discovery of insights in data, leveraging recent advances in reasoning and code generation techniques. We propose a new evaluation methodology based on a "capture the flag" principle, measuring the ability of such models to recognize meaningful and pertinent information (flags) in a dataset. We further propose two proof-of-concept agents, with different inner workings, and compare their ability to capture such flags in a real-world sales dataset. While the work reported here is preliminary, our results are sufficiently interesting to mandate future exploration by the community.

Recent advances in foundation models present new opportunities for interpretable visual recognition -- one can first query Large Language Models (LLMs) to obtain a set of attributes that describe each class, then apply vision-language models to classify images via these attributes. Pioneering work shows that querying thousands of attributes can achieve performance competitive with image features. However, our further investigation on 8 datasets reveals that LLM-generated attributes in a large quantity perform almost the same as random words. This surprising finding suggests that significant noise may be present in these attributes. We hypothesize that there exist subsets of attributes that can maintain the classification performance with much smaller sizes, and propose a novel learning-to-search method to discover those concise sets of attributes. As a result, on the CUB dataset, our method achieves performance close to that of massive LLM-generated attributes (e.g., 10k attributes for CUB), yet using only 32 attributes in total to distinguish 200 bird species. Furthermore, our new paradigm demonstrates several additional benefits: higher interpretability and interactivity for humans, and the ability to summarize knowledge for a recognition task.

Feature engineering has demonstrated substantial utility for many machine learning workflows, such as in the small data regime or when distribution shifts are severe. Thus automating this capability can relieve much manual effort and improve model performance. Towards this, we propose AutoMAN, or Automated Mask-based Feature Engineering, an automated feature engineering framework that achieves high accuracy, low latency, and can be extended to heterogeneous and time-varying data. AutoMAN is based on effectively exploring the candidate transforms space, without explicitly manifesting transformed features. This is achieved by learning feature importance masks, which can be extended to support other modalities such as time series. AutoMAN learns feature transform importance end-to-end, incorporating a dataset's task target directly into feature engineering, resulting in state-of-the-art performance with significantly lower latency compared to alternatives.

Deep-learning models can extract a rich assortment of features from data. Which features a model uses depends not only on predictivity-how reliably a feature indicates train-set labels-but also on availability-how easily the feature can be extracted, or leveraged, from inputs. The literature on shortcut learning has noted examples in which models privilege one feature over another, for example texture over shape and image backgrounds over foreground objects. Here, we test hypotheses about which input properties are more available to a model, and systematically study how predictivity and availability interact to shape models' feature use. We construct a minimal, explicit generative framework for synthesizing classification datasets with two latent features that vary in predictivity and in factors we hypothesize to relate to availability, and quantify a model's shortcut bias-its over-reliance on the shortcut (more available, less predictive) feature at the expense of the core (less available, more predictive) feature. We find that linear models are relatively unbiased, but introducing a single hidden layer with ReLU or Tanh units yields a bias. Our empirical findings are consistent with a theoretical account based on Neural Tangent Kernels. Finally, we study how models used in practice trade off predictivity and availability in naturalistic datasets, discovering availability manipulations which increase models' degree of shortcut bias. Taken together, these findings suggest that the propensity to learn shortcut features is a fundamental characteristic of deep nonlinear architectures warranting systematic study given its role in shaping how models solve tasks.

Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning, but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality, and it outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.

Given the importance of remote sensing, surprisingly little attention has been paid to it by the representation learning community. To address it and to establish baselines and a common evaluation protocol in this domain, we provide simplified access to 5 diverse remote sensing datasets in a standardized form. Specifically, we investigate in-domain representation learning to develop generic remote sensing representations and explore which characteristics are important for a dataset to be a good source for remote sensing representation learning. The established baselines achieve state-of-the-art performance on these datasets.

In Novel Class Discovery (NCD), the goal is to find new classes in an unlabeled set given a labeled set of known but different classes. While NCD has recently gained attention from the community, no framework has yet been proposed for heterogeneous tabular data, despite being a very common representation of data. In this paper, we propose TabularNCD, a new method for discovering novel classes in tabular data. We show a way to extract knowledge from already known classes to guide the discovery process of novel classes in the context of tabular data which contains heterogeneous variables. A part of this process is done by a new method for defining pseudo labels, and we follow recent findings in Multi-Task Learning to optimize a joint objective function. Our method demonstrates that NCD is not only applicable to images but also to heterogeneous tabular data. Extensive experiments are conducted to evaluate our method and demonstrate its effectiveness against 3 competitors on 7 diverse public classification datasets.

Computer vision methods that explicitly detect object parts and reason on them are a step towards inherently interpretable models. Existing approaches that perform part discovery driven by a fine-grained classification task make very restrictive assumptions on the geometric properties of the discovered parts; they should be small and compact. Although this prior is useful in some cases, in this paper we show that pre-trained transformer-based vision models, such as self-supervised DINOv2 ViT, enable the relaxation of these constraints. In particular, we find that a total variation (TV) prior, which allows for multiple connected components of any size, substantially outperforms previous work. We test our approach on three fine-grained classification benchmarks: CUB, PartImageNet and Oxford Flowers, and compare our results to previously published methods as well as a re-implementation of the state-of-the-art method PDiscoNet with a transformer-based backbone. We consistently obtain substantial improvements across the board, both on part discovery metrics and the downstream classification task, showing that the strong inductive biases in self-supervised ViT models require to rethink the geometric priors that can be used for unsupervised part discovery.

We investigate feature universality in large language models (LLMs), a research field that aims to understand how different models similarly represent concepts in the latent spaces of their intermediate layers. Demonstrating feature universality allows discoveries about latent representations to generalize across several models. However, comparing features across LLMs is challenging due to polysemanticity, in which individual neurons often correspond to multiple features rather than distinct ones. This makes it difficult to disentangle and match features across different models. To address this issue, we employ a method known as dictionary learning by using sparse autoencoders (SAEs) to transform LLM activations into more interpretable spaces spanned by neurons corresponding to individual features. After matching feature neurons across models via activation correlation, we apply representational space similarity metrics like Singular Value Canonical Correlation Analysis to analyze these SAE features across different LLMs. Our experiments reveal significant similarities in SAE feature spaces across various LLMs, providing new evidence for feature universality.

Feature selection is one of the most challenging issues in machine learning, especially while working with high dimensional data. In this paper, we address the problem of feature selection and propose a new approach called Evolving Fast and Slow. This new approach is based on using two parallel genetic algorithms having high and low mutation rates, respectively. Evolving Fast and Slow requires a new parallel architecture combining an automatic system that evolves fast and an effortful system that evolves slow. With this architecture, exploration and exploitation can be done simultaneously and in unison. Evolving fast, with high mutation rate, can be useful to explore new unknown places in the search space with long jumps; and Evolving Slow, with low mutation rate, can be useful to exploit previously known places in the search space with short movements. Our experiments show that Evolving Fast and Slow achieves very good results in terms of both accuracy and feature elimination.

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

In tabular prediction tasks, tree-based models combined with automated feature engineering methods often outperform deep learning approaches that rely on learned representations. While these feature engineering techniques are effective, they typically depend on a pre-defined search space and primarily use validation scores for feature selection, thereby missing valuable insights from previous experiments. To address these limitations, we propose a novel tabular learning framework that utilizes large language models (LLMs), termed Optimizing Column feature generator with decision Tree reasoning (OCTree). Our key idea is to leverage the reasoning capabilities of LLMs to identify effective feature generation rules without manually specifying the search space and provide language-based reasoning information highlighting past experiments as feedback for iterative rule improvements. We use decision trees to convey this reasoning information, as they can be easily represented in natural language, effectively providing knowledge from prior experiments (i.e., the impact of the generated features on performance) to the LLMs. Our empirical results demonstrate that OCTree consistently enhances the performance of various prediction models across diverse benchmarks, outperforming competing automated feature engineering methods. Code is available at https://github.com/jaehyun513/OCTree.

A ubiquitous feature of data of our era is their extra-large sizes and dimensions. Analyzing such high-dimensional data poses significant challenges, since the feature dimension is often much larger than the sample size. This thesis introduces robust and computationally efficient methods to address several common challenges associated with high-dimensional data. In my first manuscript, I propose a coherent approach to variable screening that accommodates nonlinear associations. I develop a novel variable screening method that transcends traditional linear assumptions by leveraging mutual information, with an intended application in neuroimaging data. This approach allows for accurate identification of important variables by capturing nonlinear as well as linear relationships between the outcome and covariates. Building on this foundation, I develop new optimization methods for sparse estimation using nonconvex penalties in my second manuscript. These methods address notable challenges in current statistical computing practices, facilitating computationally efficient and robust analyses of complex datasets. The proposed method can be applied to a general class of optimization problems. In my third manuscript, I contribute to robust modeling of high-dimensional correlated observations by developing a mixed-effects model based on Tsallis power-law entropy maximization and discussed the theoretical properties of such distribution. This model surpasses the constraints of conventional Gaussian models by accommodating a broader class of distributions with enhanced robustness to outliers. Additionally, I develop a proximal nonlinear conjugate gradient algorithm that accelerates convergence while maintaining numerical stability, along with rigorous statistical properties for the proposed framework.

In this work we focus on fine-tuning a pre-trained BERT model and applying it to patent classification. When applied to large datasets of over two millions patents, our approach outperforms the state of the art by an approach using CNN with word embeddings. In addition, we focus on patent claims without other parts in patent documents. Our contributions include: (1) a new state-of-the-art method based on pre-trained BERT model and fine-tuning for patent classification, (2) a large dataset USPTO-3M at the CPC subclass level with SQL statements that can be used by future researchers, (3) showing that patent claims alone are sufficient for classification task, in contrast to conventional wisdom.

We propose a filtering feature selection framework that considers subsets of features as paths in a graph, where a node is a feature and an edge indicates pairwise (customizable) relations among features, dealing with relevance and redundancy principles. By two different interpretations (exploiting properties of power series of matrices and relying on Markov chains fundamentals) we can evaluate the values of paths (i.e., feature subsets) of arbitrary lengths, eventually go to infinite, from which we dub our framework Infinite Feature Selection (Inf-FS). Going to infinite allows to constrain the computational complexity of the selection process, and to rank the features in an elegant way, that is, considering the value of any path (subset) containing a particular feature. We also propose a simple unsupervised strategy to cut the ranking, so providing the subset of features to keep. In the experiments, we analyze diverse settings with heterogeneous features, for a total of 11 benchmarks, comparing against 18 widely-known comparative approaches. The results show that Inf-FS behaves better in almost any situation, that is, when the number of features to keep are fixed a priori, or when the decision of the subset cardinality is part of the process.

Automated interpretability research aims to identify concepts encoded in neural network features to enhance human understanding of model behavior. Current feature description methods face two critical challenges: limited robustness and the flawed assumption that each neuron encodes only a single concept (monosemanticity), despite growing evidence that neurons are often polysemantic. This assumption restricts the expressiveness of feature descriptions and limits their ability to capture the full range of behaviors encoded in model internals. To address this, we introduce Polysemantic FeatuRe Identification and Scoring Method (PRISM), a novel framework that captures the inherent complexity of neural network features. Unlike prior approaches that assign a single description per feature, PRISM provides more nuanced descriptions for both polysemantic and monosemantic features. We apply PRISM to language models and, through extensive benchmarking against existing methods, demonstrate that our approach produces more accurate and faithful feature descriptions, improving both overall description quality (via a description score) and the ability to capture distinct concepts when polysemanticity is present (via a polysemanticity score).

Click-Through Rate prediction is an important task in recommender systems, which aims to estimate the probability of a user to click on a given item. Recently, many deep models have been proposed to learn low-order and high-order feature interactions from original features. However, since useful interactions are always sparse, it is difficult for DNN to learn them effectively under a large number of parameters. In real scenarios, artificial features are able to improve the performance of deep models (such as Wide & Deep Learning), but feature engineering is expensive and requires domain knowledge, making it impractical in different scenarios. Therefore, it is necessary to augment feature space automatically. In this paper, We propose a novel Feature Generation by Convolutional Neural Network (FGCNN) model with two components: Feature Generation and Deep Classifier. Feature Generation leverages the strength of CNN to generate local patterns and recombine them to generate new features. Deep Classifier adopts the structure of IPNN to learn interactions from the augmented feature space. Experimental results on three large-scale datasets show that FGCNN significantly outperforms nine state-of-the-art models. Moreover, when applying some state-of-the-art models as Deep Classifier, better performance is always achieved, showing the great compatibility of our FGCNN model. This work explores a novel direction for CTR predictions: it is quite useful to reduce the learning difficulties of DNN by automatically identifying important features.

Feature shaping refers to a family of methods that exhibit state-of-the-art performance for out-of-distribution (OOD) detection. These approaches manipulate the feature representation, typically from the penultimate layer of a pre-trained deep learning model, so as to better differentiate between in-distribution (ID) and OOD samples. However, existing feature-shaping methods usually employ rules manually designed for specific model architectures and OOD datasets, which consequently limit their generalization ability. To address this gap, we first formulate an abstract optimization framework for studying feature-shaping methods. We then propose a concrete reduction of the framework with a simple piecewise constant shaping function and show that existing feature-shaping methods approximate the optimal solution to the concrete optimization problem. Further, assuming that OOD data is inaccessible, we propose a formulation that yields a closed-form solution for the piecewise constant shaping function, utilizing solely the ID data. Through extensive experiments, we show that the feature-shaping function optimized by our method improves the generalization ability of OOD detection across a large variety of datasets and model architectures.

How can we use AI to discover a new state of the art for a scientific problem? Prior work in test-time scaling, such as AlphaEvolve, performs search by prompting a frozen LLM. We perform reinforcement learning at test time, so the LLM can continue to train, but now with experience specific to the test problem. This form of continual learning is quite special, because its goal is to produce one great solution rather than many good ones on average, and to solve this very problem rather than generalize to other problems. Therefore, our learning objective and search subroutine are designed to prioritize the most promising solutions. We call this method Test-Time Training to Discover (TTT-Discover). Following prior work, we focus on problems with continuous rewards. We report results for every problem we attempted, across mathematics, GPU kernel engineering, algorithm design, and biology. TTT-Discover sets the new state of the art in almost all of them: (i) Erdős' minimum overlap problem and an autocorrelation inequality; (ii) a GPUMode kernel competition (up to 2times faster than prior art); (iii) past AtCoder algorithm competitions; and (iv) denoising problem in single-cell analysis. Our solutions are reviewed by experts or the organizers. All our results are achieved with an open model, OpenAI gpt-oss-120b, and can be reproduced with our publicly available code, in contrast to previous best results that required closed frontier models. Our test-time training runs are performed using Tinker, an API by Thinking Machines, with a cost of only a few hundred dollars per problem.

With the rise of large language models (LLMs) for flexibly processing information as strings, a natural application is regression, specifically by preprocessing string representations into LLM embeddings as downstream features for metric prediction. In this paper, we provide one of the first comprehensive investigations into embedding-based regression and demonstrate that LLM embeddings as features can be better for high-dimensional regression tasks than using traditional feature engineering. This regression performance can be explained in part due to LLM embeddings over numeric data inherently preserving Lipschitz continuity over the feature space. Furthermore, we quantify the contribution of different model effects, most notably model size and language understanding, which we find surprisingly do not always improve regression performance.

Language models obtain extensive capabilities through pre-training. However, the pre-training process remains a black box. In this work, we track linear interpretable feature evolution across pre-training snapshots using a sparse dictionary learning method called crosscoders. We find that most features begin to form around a specific point, while more complex patterns emerge in later training stages. Feature attribution analyses reveal causal connections between feature evolution and downstream performance. Our feature-level observations are highly consistent with previous findings on Transformer's two-stage learning process, which we term a statistical learning phase and a feature learning phase. Our work opens up the possibility to track fine-grained representation progress during language model learning dynamics.

With the ever-increasing volumes of the Earth observation data present in the archives of large programmes such as Copernicus, there is a growing need for efficient vector representations of the underlying raw data. The approach of extracting feature representations from pretrained deep neural networks is a powerful approach that can provide semantic abstractions of the input data. However, the way this is done for imagery archives containing geospatial data has not yet been defined. In this work, an extension is proposed to an existing community project, Major TOM, focused on the provision and standardization of open and free AI-ready datasets for Earth observation. Furthermore, four global and dense embedding datasets are released openly and for free along with the publication of this manuscript, resulting in the most comprehensive global open dataset of geospatial visual embeddings in terms of covered Earth's surface.

Deep learning has solved a problem that as little as five years ago was thought by many to be intractable - the automatic recognition of patterns in data; and it can do so with accuracy that often surpasses human beings. It has solved problems beyond the realm of traditional, hand-crafted machine learning algorithms and captured the imagination of practitioners trying to make sense out of the flood of data that now inundates our society. As public awareness of the efficacy of DL increases so does the desire to make use of it. But even for highly trained professionals it can be daunting to approach the rapidly increasing body of knowledge produced by experts in the field. Where does one start? How does one determine if a particular model is applicable to their problem? How does one train and deploy such a network? A primer on the subject can be a good place to start. With that in mind, we present an overview of some of the key multilayer ANNs that comprise DL. We also discuss some new automatic architecture optimization protocols that use multi-agent approaches. Further, since guaranteeing system uptime is becoming critical to many computer applications, we include a section on using neural networks for fault detection and subsequent mitigation. This is followed by an exploratory survey of several application areas where DL has emerged as a game-changing technology: anomalous behavior detection in financial applications or in financial time-series forecasting, predictive and prescriptive analytics, medical image processing and analysis and power systems research. The thrust of this review is to outline emerging areas of application-oriented research within the DL community as well as to provide a reference to researchers seeking to use it in their work for what it does best: statistical pattern recognition with unparalleled learning capacity with the ability to scale with information.

Identifying and predicting the factors that contribute to the success of interdisciplinary research is crucial for advancing scientific discovery. However, there is a lack of methods to quantify the integration of new ideas and technological advancements in astronomical research and how these new technologies drive further scientific breakthroughs. Large language models, with their ability to extract key concepts from vast literature beyond keyword searches, provide a new tool to quantify such processes. In this study, we extracted concepts in astronomical research from 297,807 publications between 1993 and 2024 using large language models, resulting in a set of 24,939 concepts. These concepts were then used to form a knowledge graph, where the link strength between any two concepts was determined by their relevance through the citation-reference relationships. By calculating this relevance across different time periods, we quantified the impact of numerical simulations and machine learning on astronomical research. The knowledge graph demonstrates two phases of development: a phase where the technology was integrated and another where the technology was explored in scientific discovery. The knowledge graph reveals that despite machine learning has made much inroad in astronomy, there is currently a lack of new concept development at the intersection of AI and Astronomy, which may be the current bottleneck preventing machine learning from further transforming the field of astronomy.

Recent studies suggest that deep learning models inductive bias towards favoring simpler features may be one of the sources of shortcut learning. Yet, there has been limited focus on understanding the complexity of the myriad features that models learn. In this work, we introduce a new metric for quantifying feature complexity, based on V-information and capturing whether a feature requires complex computational transformations to be extracted. Using this V-information metric, we analyze the complexities of 10,000 features, represented as directions in the penultimate layer, that were extracted from a standard ImageNet-trained vision model. Our study addresses four key questions: First, we ask what features look like as a function of complexity and find a spectrum of simple to complex features present within the model. Second, we ask when features are learned during training. We find that simpler features dominate early in training, and more complex features emerge gradually. Third, we investigate where within the network simple and complex features flow, and find that simpler features tend to bypass the visual hierarchy via residual connections. Fourth, we explore the connection between features complexity and their importance in driving the networks decision. We find that complex features tend to be less important. Surprisingly, important features become accessible at earlier layers during training, like a sedimentation process, allowing the model to build upon these foundational elements.

Learning high-quality feature embeddings efficiently and effectively is critical for the performance of web-scale machine learning systems. A typical model ingests hundreds of features with vocabularies on the order of millions to billions of tokens. The standard approach is to represent each feature value as a d-dimensional embedding, introducing hundreds of billions of parameters for extremely high-cardinality features. This bottleneck has led to substantial progress in alternative embedding algorithms. Many of these methods, however, make the assumption that each feature uses an independent embedding table. This work introduces a simple yet highly effective framework, Feature Multiplexing, where one single representation space is used across many different categorical features. Our theoretical and empirical analysis reveals that multiplexed embeddings can be decomposed into components from each constituent feature, allowing models to distinguish between features. We show that multiplexed representations lead to Pareto-optimal parameter-accuracy tradeoffs for three public benchmark datasets. Further, we propose a highly practical approach called Unified Embedding with three major benefits: simplified feature configuration, strong adaptation to dynamic data distributions, and compatibility with modern hardware. Unified embedding gives significant improvements in offline and online metrics compared to highly competitive baselines across five web-scale search, ads, and recommender systems, where it serves billions of users across the world in industry-leading products.

We consider learning representations (features) in the setting in which we have access to multiple unlabeled views of the data for learning while only one view is available for downstream tasks. Previous work on this problem has proposed several techniques based on deep neural networks, typically involving either autoencoder-like networks with a reconstruction objective or paired feedforward networks with a batch-style correlation-based objective. We analyze several techniques based on prior work, as well as new variants, and compare them empirically on image, speech, and text tasks. We find an advantage for correlation-based representation learning, while the best results on most tasks are obtained with our new variant, deep canonically correlated autoencoders (DCCAE). We also explore a stochastic optimization procedure for minibatch correlation-based objectives and discuss the time/performance trade-offs for kernel-based and neural network-based implementations.

In this paper, we consider a real-world scenario where a model that is trained on pre-defined classes continually encounters unlabeled data that contains both known and novel classes. The goal is to continually discover novel classes while maintaining the performance in known classes. We name the setting Continual Generalized Category Discovery (C-GCD). Existing methods for novel class discovery cannot directly handle the C-GCD setting due to some unrealistic assumptions, such as the unlabeled data only containing novel classes. Furthermore, they fail to discover novel classes in a continual fashion. In this work, we lift all these assumptions and propose an approach, called MetaGCD, to learn how to incrementally discover with less forgetting. Our proposed method uses a meta-learning framework and leverages the offline labeled data to simulate the testing incremental learning process. A meta-objective is defined to revolve around two conflicting learning objectives to achieve novel class discovery without forgetting. Furthermore, a soft neighborhood-based contrastive network is proposed to discriminate uncorrelated images while attracting correlated images. We build strong baselines and conduct extensive experiments on three widely used benchmarks to demonstrate the superiority of our method.

Deep neural networks often rely on spurious correlations to make predictions, which hinders generalization beyond training environments. For instance, models that associate cats with bed backgrounds can fail to predict the existence of cats in other environments without beds. Mitigating spurious correlations is crucial in building trustworthy models. However, the existing works lack transparency to offer insights into the mitigation process. In this work, we propose an interpretable framework, Discover and Cure (DISC), to tackle the issue. With human-interpretable concepts, DISC iteratively 1) discovers unstable concepts across different environments as spurious attributes, then 2) intervenes on the training data using the discovered concepts to reduce spurious correlation. Across systematic experiments, DISC provides superior generalization ability and interpretability than the existing approaches. Specifically, it outperforms the state-of-the-art methods on an object recognition task and a skin-lesion classification task by 7.5% and 9.6%, respectively. Additionally, we offer theoretical analysis and guarantees to understand the benefits of models trained by DISC. Code and data are available at https://github.com/Wuyxin/DISC.

The recent breakthroughs in natural language processing for model pretraining on large quantities of data have opened the way for similar foundation models in computer vision. These models could greatly simplify the use of images in any system by producing all-purpose visual features, i.e., features that work across image distributions and tasks without finetuning. This work shows that existing pretraining methods, especially self-supervised methods, can produce such features if trained on enough curated data from diverse sources. We revisit existing approaches and combine different techniques to scale our pretraining in terms of data and model size. Most of the technical contributions aim at accelerating and stabilizing the training at scale. In terms of data, we propose an automatic pipeline to build a dedicated, diverse, and curated image dataset instead of uncurated data, as typically done in the self-supervised literature. In terms of models, we train a ViT model (Dosovitskiy et al., 2020) with 1B parameters and distill it into a series of smaller models that surpass the best available all-purpose features, OpenCLIP (Ilharco et al., 2021) on most of the benchmarks at image and pixel levels.

This paper presents X3D, a family of efficient video networks that progressively expand a tiny 2D image classification architecture along multiple network axes, in space, time, width and depth. Inspired by feature selection methods in machine learning, a simple stepwise network expansion approach is employed that expands a single axis in each step, such that good accuracy to complexity trade-off is achieved. To expand X3D to a specific target complexity, we perform progressive forward expansion followed by backward contraction. X3D achieves state-of-the-art performance while requiring 4.8x and 5.5x fewer multiply-adds and parameters for similar accuracy as previous work. Our most surprising finding is that networks with high spatiotemporal resolution can perform well, while being extremely light in terms of network width and parameters. We report competitive accuracy at unprecedented efficiency on video classification and detection benchmarks. Code will be available at: https://github.com/facebookresearch/SlowFast

We present a benchmark for large language models designed to tackle one of the most knowledge-intensive tasks in data science: writing feature engineering code, which requires domain knowledge in addition to a deep understanding of the underlying problem and data structure. The model is provided with a dataset description in a prompt and asked to generate code transforming it. The evaluation score is derived from the improvement achieved by an XGBoost model fit on the modified dataset compared to the original data. By an extensive evaluation of state-of-the-art models and comparison to well-established benchmarks, we demonstrate that the FeatEng of our proposal can cheaply and efficiently assess the broad capabilities of LLMs, in contrast to the existing methods.

Existing feature filters rely on statistical pair-wise dependence metrics to model feature-target relationships, but this approach may fail when the target depends on higher-order feature interactions rather than individual contributions. We introduce Mutual Information Neural Estimation Regularized Vetting Algorithm (MINERVA), a novel approach to supervised feature selection based on neural estimation of mutual information between features and targets. We paramaterize the approximation of mutual information with neural networks and perform feature selection using a carefully designed loss function augmented with sparsity-inducing regularizers. Our method is implemented in a two-stage process to decouple representation learning from feature selection, ensuring better generalization and a more accurate expression of feature importance. We present examples of ubiquitous dependency structures that are rarely captured in literature and show that our proposed method effectively captures these complex feature-target relationships by evaluating feature subsets as an ensemble. Experimental results on synthetic and real-life fraud datasets demonstrate the efficacy of our method and its ability to perform exact solutions.

Can the rapid advances in code generation, function calling, and data analysis using large language models (LLMs) help automate the search and verification of hypotheses purely from a set of provided datasets? To evaluate this question, we present DiscoveryBench, the first comprehensive benchmark that formalizes the multi-step process of data-driven discovery. The benchmark is designed to systematically assess current model capabilities in discovery tasks and provide a useful resource for improving them. Our benchmark contains 264 tasks collected across 6 diverse domains, such as sociology and engineering, by manually deriving discovery workflows from published papers to approximate the real-world challenges faced by researchers, where each task is defined by a dataset, its metadata, and a discovery goal in natural language. We additionally provide 903 synthetic tasks to conduct controlled evaluations across task complexity. Furthermore, our structured formalism of data-driven discovery enables a facet-based evaluation that provides useful insights into different failure modes. We evaluate several popular LLM-based reasoning frameworks using both open and closed LLMs as baselines on DiscoveryBench and find that even the best system scores only 25%. Our benchmark, thus, illustrates the challenges in autonomous data-driven discovery and serves as a valuable resource for the community to make progress.

High-dimensional datasets require effective feature selection to improve predictive performance, interpretability, and robustness. We propose and evaluate feature selection methods for tabular datasets based on Kolmogorov-Arnold networks (KANs), which parameterize feature transformations through splines, enabling direct access to interpretable importance measures. We introduce four KAN-based selectors (KAN-L1, KAN-L2, KAN-SI, KAN-KO) and compare them against classical baselines (LASSO, Random Forest, Mutual Information, SVM-RFE) across multiple classification and regression tabular dataset benchmarks. Average (over three retention levels: 20\%, 40\%, and 60\%) F1 scores and R^2 score results reveal that KAN-based selectors, particularly KAN-L2, KAN-L1, KAN-SI, and KAN-KO, are competitive with and sometimes superior to classical baselines in structured and synthetic datasets. However, KAN-L1 is often too aggressive in regression, removing useful features, while KAN-L2 underperforms in classification, where simple coefficient shrinkage misses complex feature interactions. KAN-L2 and KAN-SI provide robust performance on noisy regression datasets and heterogeneous datasets, aligning closely with ensemble predictors. In classification tasks, KAN selectors such as KAN-L1, KAN-KO, and KAN-SI sometimes surpass the other selectors by eliminating redundancy, particularly in high-dimensional multi-class data. Overall, our findings demonstrate that KAN-based feature selection provides a powerful and interpretable alternative to traditional methods, capable of uncovering nonlinear and multivariate feature relevance beyond sparsity or impurity-based measures.

Human explanations of high-level decisions are often expressed in terms of key concepts the decisions are based on. In this paper, we study such concept-based explainability for Deep Neural Networks (DNNs). First, we define the notion of completeness, which quantifies how sufficient a particular set of concepts is in explaining a model's prediction behavior based on the assumption that complete concept scores are sufficient statistics of the model prediction. Next, we propose a concept discovery method that aims to infer a complete set of concepts that are additionally encouraged to be interpretable, which addresses the limitations of existing methods on concept explanations. To define an importance score for each discovered concept, we adapt game-theoretic notions to aggregate over sets and propose ConceptSHAP. Via proposed metrics and user studies, on a synthetic dataset with apriori-known concept explanations, as well as on real-world image and language datasets, we validate the effectiveness of our method in finding concepts that are both complete in explaining the decisions and interpretable. (The code is released at https://github.com/chihkuanyeh/concept_exp)

Compatible features enable the direct comparison of old and new learned features allowing to use them interchangeably over time. In visual search systems, this eliminates the need to extract new features from the gallery-set when the representation model is upgraded with novel data. This has a big value in real applications as re-indexing the gallery-set can be computationally expensive when the gallery-set is large, or even infeasible due to privacy or other concerns of the application. In this paper, we propose CoReS, a new training procedure to learn representations that are compatible with those previously learned, grounding on the stationarity of the features as provided by fixed classifiers based on polytopes. With this solution, classes are maximally separated in the representation space and maintain their spatial configuration stationary as new classes are added, so that there is no need to learn any mappings between representations nor to impose pairwise training with the previously learned model. We demonstrate that our training procedure largely outperforms the current state of the art and is particularly effective in the case of multiple upgrades of the training-set, which is the typical case in real applications.

Rapid advancement of machine learning solutions has often coincided with the production of a test public data set. Such datasets reduce the largest barrier to entry for tackling a problem -- procuring data -- while also providing a benchmark to compare different solutions. Furthermore, large datasets have been used to train high-performing feature finders which are then used in new approaches to problems beyond that initially defined. In order to encourage the rapid development in the analysis of data collected using liquid argon time projection chambers, a class of particle detectors used in high energy physics experiments, we have produced the PILArNet, first 2D and 3D open dataset to be used for a couple of key analysis tasks. The initial dataset presented in this paper contains 300,000 samples simulated and recorded in three different volume sizes. The dataset is stored efficiently in sparse 2D and 3D matrix format with auxiliary information about simulated particles in the volume, and is made available for public research use. In this paper we describe the dataset, tasks, and the method used to procure the sample.

Knowing the features of a complex system that are highly relevant to a particular target variable is of fundamental interest in many areas of science. Existing approaches are often limited to linear settings, sometimes lack guarantees, and in most cases, do not scale to the problem at hand, in particular to images. We propose DRCFS, a doubly robust feature selection method for identifying the causal features even in nonlinear and high dimensional settings. We provide theoretical guarantees, illustrate necessary conditions for our assumptions, and perform extensive experiments across a wide range of simulated and semi-synthetic datasets. DRCFS significantly outperforms existing state-of-the-art methods, selecting robust features even in challenging highly non-linear and high-dimensional problems.