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Interpretability

Harvineet Singh, Fan Xia, Adarsh Subbaswamy, Alexej Gossmann, Jean Feng

Machine learning (ML) algorithms can often differ in performance across domains. Understanding why their performance differs is crucial for determining what types of interventions (e.g., algorithmic or operational) are most effective at closing the performance gaps. Aggregate decompositions express the total performance gap as the gap due to a shift in the feature distribution $p(X)$ plus the gap due to a shift in the outcome's conditional distribution $p(Y|X)$. While this coarse explanation is helpful for guiding root cause analyses, it provides limited details and can only suggest coarse fixes involving all variables in an ML system. Detailed decompositions quantify the importance of each variable to each term in the aggregate decomposition, which can provide a deeper understanding and suggest more targeted interventions. Although parametric methods exist for conducting a full hierarchical decomposition of an algorithm's performance gap at the aggregate and detailed levels, current nonparametric methods only cover parts of the hierarchy; many also require knowledge of the entire causal graph. We introduce a nonparametric hierarchical framework for explaining why the performance of an ML algorithm differs across domains, without requiring causal knowledge. Furthermore, we derive debiased, computationally-efficient estimators and statistical inference procedures to construct confidence intervals for the explanations.

Datasets and Benchmarks

Samuele Bortolotti, Emanuele Marconato, Tommaso Carraro, Paolo Morettin, Emile van Krieken, Antonio Vergari, Stefano Teso, Andrea Passerini

The advent of powerful neural classifiers has increased interest in problems that require both learning and reasoning.These problems are critical for understanding important properties of models, such as trustworthiness, generalization, interpretability, and compliance to safety and structural constraints. However, recent research observed that tasks requiring both learning and reasoning on background knowledge often suffer from reasoning shortcuts (RSs): predictors can solve the downstream reasoning task without associating the correct concepts to the high-dimensional data. To address this issue, we introduce rsbench, a comprehensive benchmark suite designed to systematically evaluate the impact of RSs on models by providing easy access to highly customizable tasks affected by RSs. Furthermore, rsbench implements common metrics for evaluating concept quality and introduces novel formal verification procedures for assessing the presence of RSs in learning tasks. Using rsbench, we highlight that obtaining high quality concepts in both purely neural and neuro-symbolic models is a far-from-solved problem. rsbench is available at: https://unitn-sml.github.io/rsbench.

Physical Models · Physics

Qilong Ma, Haixu Wu, Lanxiang Xing, Shangchen Miao, Mingsheng Long

Accurately predicting the future fluid is vital to extensive areas such as meteorology, oceanology, and aerodynamics. However, since the fluid is usually observed from the Eulerian perspective, its moving and intricate dynamics are seriously obscured and confounded in static grids, bringing thorny challenges to the prediction. This paper introduces a new Lagrangian-Eulerian combined paradigm to tackle the tanglesome fluid dynamics. Instead of solely predicting the future based on Eulerian observations, we propose DeepLag to discover hidden Lagrangian dynamics within the fluid by tracking the movements of adaptively sampled key particles. Further, DeepLag presents a new paradigm for fluid prediction, where the Lagrangian movement of the tracked particles is inferred from Eulerian observations, and their accumulated Lagrangian dynamics information is incorporated into global Eulerian evolving features to guide future prediction respectively. Tracking key particles not only provides a transparent and interpretable clue for fluid dynamics but also makes our model free from modeling complex correlations among massive grids for better efficiency. Experimentally, DeepLag excels in three challenging fluid prediction tasks covering 2D and 3D, simulated and real-world fluids. Code is available at this repository: https://github.com/thuml/DeepLag.

Probabilistic Methods

James Allingham, Bruno Mlodozeniec, Shreyas Padhy, Javier Antorán, David Krueger, Richard Turner, Eric Nalisnick, José Miguel Hernández-Lobato

Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though methods incorporating symmetries often require prior knowledge.While recent advancements have been made in learning those symmetries directly from the dataset, most of this work has focused on the discriminative setting.In this paper, we take inspiration from group theoretic ideas to construct a generative model that explicitly aims to capture the data's approximate symmetries. This results in a model that, given a prespecified broad set of possible symmetries, learns to what extent, if at all, those symmetries are actually present.Our model can be seen as a generative process for data augmentation.We provide a simple algorithm for learning our generative model and empirically demonstrate its ability to capture symmetries under affine and color transformations, in an interpretable way.Combining our symmetry model with standard generative models results in higher marginal test-log-likelihoods and improved data efficiency.

Computer Vision · Video Understanding

Pha Nguyen, Ngan Le, Jackson Cothren, Alper Yilmaz, Khoa Luu

Object tracking is a fundamental task in computer vision, requiring the localization of objects of interest across video frames. Diffusion models have shown remarkable capabilities in visual generation, making them well-suited for addressing several requirements of the tracking problem. This work proposes a novel diffusion-based methodology to formulate the tracking task. Firstly, their conditional process allows for injecting indications of the target object into the generation process. Secondly, diffusion mechanics can be developed to inherently model temporal correspondences, enabling the reconstruction of actual frames in video. However, existing diffusion models rely on extensive and unnecessary mapping to a Gaussian noise domain, which can be replaced by a more efficient and stable interpolation process. Our proposed interpolation mechanism draws inspiration from classic image-processing techniques, offering a more interpretable, stable, and faster approach tailored specifically for the object tracking task. By leveraging the strengths of diffusion models while circumventing their limitations, our Diffusion-based INterpolation TrackeR (DINTR) presents a promising new paradigm and achieves a superior multiplicity on seven benchmarks across five indicator representations.

Time Series

Xiaodan Chen, Xiucheng Li, Xinyang Chen, Zhijun Li

Multivariate time series forecasting is of central importance in modern intelligent decision systems. The dynamics of multivariate time series are jointly characterized by temporal dependencies and spatial correlations. Hence, it is equally important to build the forecasting models from both perspectives. The real-world multivariate time series data often presents spatial correlations that show structures and evolve dynamically. To capture such dynamic spatial structures, the existing forecasting approaches often rely on a two-stage learning process (learning dynamic series representations and then generating spatial structures), which is sensitive to the small time-window input data and has high variance. To address this, we propose a novel forecasting model with a structured matrix basis. At its core is a dynamic spatial structure generation function whose output space is well-constrained and the generated structures have lower variance, meanwhile, it is more expressive and can offer interpretable dynamics. This is achieved via a novel structured parameterization and imposing structure regularization on the matrix basis. The resulting forecasting model can achieve up to $8.5\%$ improvements over the existing methods on six benchmark datasets, and meanwhile, it enables us to gain insights into the dynamics of underlying systems.

Datasets and Benchmarks

Zhenbang Wu, Anant Dadu, Michael Nalls, Faraz Faghri, Jimeng Sun

Large language models (LLMs) have shown impressive capabilities in solving a wide range of tasks based on human instructions. However, developing a conversational AI assistant for electronic health record (EHR) data remains challenging due to (1) the lack of large-scale instruction-following datasets and (2) the limitations of existing model architectures in handling complex and heterogeneous EHR data.In this paper, we introduce MIMIC-Instr, a dataset comprising over 400K open-ended instruction-following examples derived from the MIMIC-IV EHR database. This dataset covers various topics and is suitable for instruction-tuning general-purpose LLMs for diverse clinical use cases. Additionally, we propose Llemr, a general framework that enables LLMs to process and interpret EHRs with complex data structures. Llemr demonstrates competitive performance in answering a wide range of patient-related questions based on EHR data.Furthermore, our evaluations on clinical predictive modeling benchmarks reveal that the fine-tuned Llemr achieves performance comparable to state-of-the-art (SOTA) baselines using curated features. The dataset and code are available at \url{https://github.com/zzachw/llemr}.

Interpretability

Andrea Schioppa

The study of modern machine learning models often necessitates storing vast quantities of gradients or Hessian vector products (HVPs). Traditional sketching methods struggle to scale under these memory constraints. We present a novel framework for scalable gradient and HVP sketching, tailored for modern hardware. We provide theoretical guarantees and demonstrate the power of our methods in applications like training data attribution, Hessian spectrum analysis, and intrinsic dimension computation for pre-trained language models. Our work sheds new light on the behavior of pre-trained language models, challenging assumptions about their intrinsic dimensionality and Hessian properties.

Neuroscience, Cognitive Science

Guobin Shen, Dongcheng Zhao, Xiang He, Linghao Feng, Yiting Dong, Jihang Wang, Qian Zhang, Yi Zeng

Decoding non-invasive brain recordings is pivotal for advancing our understanding of human cognition but faces challenges due to individual differences and complex neural signal representations. Traditional methods often require customized models and extensive trials, lacking interpretability in visual reconstruction tasks. Our framework integrates 3D brain structures with visual semantics using a *Vision Transformer 3D*. This unified feature extractor efficiently aligns fMRI features with multiple levels of visual embeddings, eliminating the need for subject-specific models and allowing extraction from single-trial data. The extractor consolidates multi-level visual features into one network, simplifying integration with Large Language Models (LLMs). Additionally, we have enhanced the fMRI dataset with diverse fMRI-image-related textual data to support multimodal large model development. Integrating with LLMs enhances decoding capabilities, enabling tasks such as brain captioning, complex reasoning, concept localization, and visual reconstruction. Our approach demonstrates superior performance across these tasks, precisely identifying language-based concepts within brain signals, enhancing interpretability, and providing deeper insights into neural processes. These advances significantly broaden the applicability of non-invasive brain decoding in neuroscience and human-computer interaction, setting the stage for advanced brain-computer interfaces and cognitive models.

Multimodal Models

Nitzan Bitton Guetta, Aviv Slobodkin, Aviya Maimon, Eliya Habba, Royi Rassin, Yonatan Bitton, Idan Szpektor, Amir Globerson, Yuval Elovici

Imagine observing someone scratching their arm; to understand why, additional context would be necessary. However, spotting a mosquito nearby would immediately offer a likely explanation for the person’s discomfort, thereby alleviating the need for further information. This example illustrates how subtle visual cues can challenge our cognitive skills and demonstrates the complexity of interpreting visual scenarios. To study these skills, we present Visual Riddles, a benchmark aimed to test vision and language models on visual riddles requiring commonsense and world knowledge. The benchmark comprises 400 visual riddles, each featuring a unique image created by a variety of text-to-image models, question, ground-truth answer, textual hint, and attribution. Human evaluation reveals that existing models lag significantly behind human performance, which is at 82% accuracy, with Gemini-Pro-1.5 leading with 40% accuracy. Our benchmark comes with automatic evaluation tasks to make assessment scalable. These findings underscore the potential of Visual Riddles as a valuable resource for enhancing vision and language models’ capabilities in interpreting complex visual scenarios. Data, code, and leaderboard are available at https://visual-riddles.github.io/.

Computer Vision

Xinhang Liu, Yu-Wing Tai, Chi-Keung Tang

Cinematographers adeptly capture the essence of the world, crafting compelling visual narratives through intricate camera movements. Witnessing the strides made by large language models in perceiving and interacting with the 3D world, this study explores their capability to control cameras with human language guidance. We introduce ChatCam, a system that navigates camera movements through conversations with users, mimicking a professional cinematographer's workflow. To achieve this, we propose CineGPT, a GPT-based autoregressive model for text-conditioned camera trajectory generation. We also develop an Anchor Determinator to ensure precise camera trajectory placement. ChatCam understands user requests and employs our proposed tools to generate trajectories, which can be used to render high-quality video footage on radiance field representations. Our experiments, including comparisons to state-of-the-art approaches and user studies, demonstrate our approach's ability to interpret and execute complex instructions for camera operation, showing promising applications in real-world production settings. Project page: https://xinhangliu.com/chatcam.

Interpretability

Arlind Kadra, Sebastian Pineda Arango, Josif Grabocka

Even though neural networks have been long deployed in applications involving tabular data, still existing neural architectures are not explainable by design. In this paper, we propose a new class of interpretable neural networks for tabular data that are both deep and linear at the same time (i.e. mesomorphic). We optimize deep hypernetworks to generate explainable linear models on a per-instance basis. As a result, our models retain the accuracy of black-box deep networks while offering free-lunch explainability for tabular data by design. Through extensive experiments, we demonstrate that our explainable deep networks have comparable performance to state-of-the-art classifiers on tabular data and outperform current existing methods that are explainable by design.

Computer Vision · Image Generation

JINGFENG YAO, Cheng Wang, Wenyu Liu, Xinggang Wang

Diffusion Transformers (DiT) have attracted significant attention in research. However, they suffer from a slow convergence rate. In this paper, we aim to accelerate DiT training without any architectural modification. We identify the following issues in the training process: firstly, certain training strategies do not consistently perform well across different data. Secondly, the effectiveness of supervision at specific timesteps is limited. In response, we propose the following contributions: (1) We introduce a new perspective for interpreting the failure of the strategies. Specifically, we slightly extend the definition of Signal-to-Noise Ratio (SNR) and suggest observing the Probability Density Function (PDF) of SNR to understand the essence of the data robustness of the strategy. (2) We conduct numerous experiments and report over one hundred experimental results to empirically summarize a unified accelerating strategy from the perspective of PDF. (3) We develop a new supervision method that further accelerates the training process of DiT. Based on them, we propose FasterDiT, an exceedingly simple and practicable design strategy. With few lines of code modifications, it achieves 2.30 FID on ImageNet at 256x256 resolution with 1000 iterations, which is comparable to DiT (2.27 FID) but 7 times faster in training.

Computer Vision · Classification

Haiyang Zheng, Nan Pu, Wenjing Li, Nicu Sebe, Zhun Zhong

In this paper, we study a practical yet challenging task, On-the-fly Category Discovery (OCD), aiming to online discover the newly-coming stream data that belong to both known and unknown classes, by leveraging only known category knowledge contained in labeled data. Previous OCD methods employ the hash-based technique to represent old/new categories by hash codes for instance-wise inference. However, directly mapping features into low-dimensional hash space not only inevitably damages the ability to distinguish classes and but also causes ``high sensitivity'' issue, especially for fine-grained classes, leading to inferior performance. To address these drawbacks, we propose a novel Prototypical Hash Encoding (PHE) framework consisting of Category-aware Prototype Generation (CPG) and Discriminative Category Encoding (DCE) to mitigate the sensitivity of hash code while preserving rich discriminative information contained in high-dimension feature space, in a two-stage projection fashion. CPG enables the model to fully capture the intra-category diversity by representing each category with multiple prototypes. DCE boosts the discrimination ability of hash code with the guidance of the generated category prototypes and the constraint of minimum separation distance. By jointly optimizing CPG and DCE, we demonstrate that these two components are mutually beneficial towards an effective OCD. Extensive experiments show the significant superiority of our PHE over previous methods, e.g. obtaining an improvement of +5.3% in ALL ACC averaged on all datasets. Moreover, due to the nature of the interpretable prototypes, we visually analyze the underlying mechanism of how PHE helps group certain samples into either known or unknown categories. Code is available at https://github.com/HaiyangZheng/PHE.

Interpretability

Bowen Wang, Jiuyang Chang, Yiming Qian, Guoxin Chen, Junhao Chen, Zhouqiang Jiang, Jiahao Zhang, Yuta Nakashima, Hajime Nagahara

Large language models (LLMs) have recently showcased remarkable capabilities, spanning a wide range of tasks and applications, including those in the medical domain. Models like GPT-4 excel in medical question answering but may face challenges in the lack of interpretability when handling complex tasks in real clinical settings. We thus introduce the diagnostic reasoning dataset for clinical notes (DiReCT), aiming at evaluating the reasoning ability and interpretability of LLMs compared to human doctors. It contains 511 clinical notes, each meticulously annotated by physicians, detailing the diagnostic reasoning process from observations in a clinical note to the final diagnosis. Additionally, a diagnostic knowledge graph is provided to offer essential knowledge for reasoning, which may not be covered in the training data of existing LLMs. Evaluations of leading LLMs on DiReCT bring out a significant gap between their reasoning ability and that of human doctors, highlighting the critical need for models that can reason effectively in real-world clinical scenarios.

Datasets and Benchmarks

Aman Patel, Arpita Singhal, Austin Wang, Anusri Pampari, Maya Kasowski, Anshul Kundaje

Recent advances in self-supervised models for natural language, vision, and protein sequences have inspired the development of large genomic DNA language models (DNALMs). These models aim to learn generalizable representations of diverse DNA elements, potentially enabling various genomic prediction, interpretation and design tasks. Despite their potential, existing benchmarks do not adequately assess the capabilities of DNALMs on key downstream applications involving an important class of non-coding DNA elements critical for regulating gene activity. In this study, we introduce DART-Eval, a suite of representative benchmarks specifically focused on regulatory DNA to evaluate model performance across zero-shot, probed, and fine-tuned scenarios against contemporary ab initio models as baselines. Our benchmarks target biologically meaningful downstream tasks such as functional sequence feature discovery, predicting cell-type specific regulatory activity, and counterfactual prediction of the impacts of genetic variants. We find that current DNALMs exhibit inconsistent performance and do not offer compelling gains over alternative baseline models for most tasks, while requiring significantly more computational resources. We discuss potentially promising modeling, data curation, and evaluation strategies for the next generation of DNALMs. Our code is available at https://github.com/kundajelab/DART-Eval

Datasets and Benchmarks

Ma Chang, Junlei Zhang, Zhihao Zhu, Cheng Yang, Yujiu Yang, Yaohui Jin, Zhenzhong Lan, Lingpeng Kong, Junxian He

Evaluating large language models (LLMs) as general-purpose agents is essential for understanding their capabilities and facilitating their integration into practical applications. However, the evaluation process presents substantial challenges. A primary obstacle is the benchmarking of agent performance across diverse scenarios within a unified framework, especially in maintaining partially-observable environments and ensuring multi-round interactions. Moreover, current evaluation frameworks mostly focus on the final success rate, revealing few insights during the process and failing to provide a deep understanding of the model abilities. To address these challenges, we introduce AgentBoard, a pioneering comprehensive benchmark and accompanied open-source evaluation framework tailored to analytical evaluation of LLM agents. AgentBoard offers a fine-grained progress rate metric that captures incremental advancements as well as a comprehensive evaluation toolkit that features easy assessment of agents for multi-faceted analysis through interactive visualization. This not only sheds light on the capabilities and limitations of LLM agents but also propels the interpretability of their performance to the forefront. Ultimately, AgentBoard serves as a significant step towards demystifying agent behaviors and accelerating the development of stronger LLM agents.

Multimodal Models

Yifan Li, Yikai Wang, Yanwei Fu, Dongyu Ru, Zheng Zhang, Tong He

Visual-Language Alignment (VLA) has gained a lot of attention since CLIP's groundbreaking work. Although CLIP performs well, the typical direct latent feature alignment lacks clarity in its representation and similarity scores. On the other hand, lexical representation, a vector whose element represents the similarity between the sample and a word from the vocabulary, is a natural sparse representation and interpretable, providing exact matches for individual words.However, lexical representations are difficult to learn due to no ground-truth supervision and false-discovery issues, and thus requires complex design to train effectively.In this paper, we introduce LexVLA, a more interpretable VLA framework by learning a unified lexical representation for both modalities without complex design. We use DINOv2 as our visual model for its local-inclined features and Llama 2, a generative language model, to leverage its in-context lexical prediction ability.To avoid the false discovery, we propose an overuse penalty to refrain the lexical representation from falsely frequently activating meaningless words.We demonstrate that these two pre-trained uni-modal models can be well-aligned by fine-tuning on the modest multi-modal dataset and avoid intricate training configurations. On cross-modal retrieval benchmarks, LexVLA, trained on the CC-12M multi-modal dataset, outperforms baselines fine-tuned on larger datasets (e.g., YFCC15M) and those trained from scratch on even bigger datasets (e.g., 1.1B data, including CC-12M).We conduct extensive experiments to analyze LexVLA. Codes are available at https://github.com/Clementine24/LexVLA.

Probabilistic Methods · Bayesian Models and Methods

Benjamin Feuer, Robin Schirrmeister, Valeriia Cherepanova, Chinmay Hegde, Frank Hutter, Micah Goldblum, Niv Cohen, Colin White

While tabular classification has traditionally relied on from-scratch training, a recent breakthrough called prior-data fitted networks (PFNs) challenges this approach. Similar to large language models, PFNs make use of pretraining and in-context learning to achieve strong performance on new tasks in a single forward pass. However, current PFNs have limitations that prohibit their widespread adoption. Notably, TabPFN achieves very strong performance on small tabular datasets but is not designed to make predictions for datasets of size larger than 1000. In this work, we overcome these limitations and substantially improve the performance of PFNs via context optimization. We introduce TuneTables, a parameter-efficient fine-tuning strategy for PFNs that compresses large datasets into a smaller learned context. We conduct extensive experiments on nineteen algorithms over 98 datasets and find that TuneTables achieves the best performance on average, outperforming boosted trees such as CatBoost, while optimizing fewer than 5\% of TabPFN's parameters. Furthermore, we show that TuneTables can be used as an interpretability tool and can even be used to mitigate biases by optimizing a fairness objective.

Optimization · Learning for Optimization

Qijian Zhang, Junhui Hou, Wenping Wang, Ying He

Surface parameterization plays an essential role in numerous computer graphics and geometry processing applications. Traditional parameterization approaches are designed for high-quality meshes laboriously created by specialized 3D modelers, thus unable to meet the processing demand for the current explosion of ordinary 3D data. Moreover, their working mechanisms are typically restricted to certain simple topologies, thus relying on cumbersome manual efforts (e.g., surface cutting, part segmentation) for pre-processing. In this paper, we introduce the Flatten Anything Model (FAM), an unsupervised neural architecture to achieve global free-boundary surface parameterization via learning point-wise mappings between 3D points on the target geometric surface and adaptively-deformed UV coordinates within the 2D parameter domain. To mimic the actual physical procedures, we ingeniously construct geometrically-interpretable sub-networks with specific functionalities of surface cutting, UV deforming, unwrapping, and wrapping, which are assembled into a bi-directional cycle mapping framework. Compared with previous methods, our FAM directly operates on discrete surface points without utilizing connectivity information, thus significantly reducing the strict requirements for mesh quality and even applicable to unstructured point cloud data. More importantly, our FAM is fully-automated without the need for pre-cutting and can deal with highly-complex topologies, since its learning process adaptively finds reasonable cutting seams and UV boundaries. Extensive experiments demonstrate the universality, superiority, and inspiring potential of our proposed neural surface parameterization paradigm. Our code is available at https://github.com/keeganhk/FlattenAnything.