NeurIPS 2024 Papers

A comprehensive benchmark is yet to be established in the Image Manipulation Detection \& Localization (IMDL) field. The absence of such a benchmark leads to insufficient and misleading model evaluations, severely undermining the development of this field. However, the scarcity of open-sourced baseline models and inconsistent training and evaluation protocols make conducting rigorous experiments and faithful comparisons among IMDL models challenging. To address these challenges, we introduce IMDL-BenCo, the first comprehensive IMDL benchmark and modular codebase. IMDL-BenCo: i) decomposes the IMDL framework into standardized, reusable components and revises the model construction pipeline, improving coding efficiency and customization flexibility; ii) fully implements or incorporates training code for state-of-the-art models to establish a comprehensive IMDL benchmark; and iii) conducts deep analysis based on the established benchmark and codebase, offering new insights into IMDL model architecture, dataset characteristics, and evaluation standards. Specifically, IMDL-BenCo includes common processing algorithms, 8 state-of-the-art IMDL models (1 of which are reproduced from scratch), 2 sets of standard training and evaluation protocols, 15 GPU-accelerated evaluation metrics, and 3 kinds of robustness evaluation. This benchmark and codebase represent a significant leap forward in calibrating the current progress in the IMDL field and inspiring future breakthroughs. Code is available at: https://github.com/scu-zjz/IMDLBenCo

Over half of cancer patients experience long-term pain management challenges. Recently, interest has grown in systems for cancer pain treatment effectiveness assessment (TEA) and medication recommendation (MR) to optimize pharmacological care. These systems aim to improve treatment effectiveness by recommending personalized medication plans based on comprehensive patient information. Despite progress, current systems lack multidisciplinary treatment (MDT) team assessments of treatment and the patient's perception of medication, crucial for effective cancer pain management. Moreover, managing cancer pain medication requires multiple adjustments to the treatment plan based on the patient's evolving condition, a detail often missing in existing datasets. To tackle these issues, we designed the PEACE dataset specifically for cancer pain medication research. It includes detailed pharmacological care records for over 38,000 patients, covering demographics, clinical examination, treatment outcomes, medication plans, and patient self-perceptions. Unlike existing datasets, PEACE records not only long-term and multiple follow-ups both inside and outside hospitals but also includes patients' self-assessments of medication effects and the impact on their lives. We conducted a proof-of-concept study with 13 machine learning algorithms on the PEACE dataset for the TEA (classification task) and MR (regression task). These experiments provide valuable insights into the potential of the PEACE dataset for advancing personalized cancer pain management. The dataset is accessible at: [https://github.com/YTYTYD/PEACE].

The predominant *de facto* paradigm of testing ML models relies on either using only held-out data to compute aggregate evaluation metrics or by assessing the performance on different subgroups. However, such *data-only testing* methods operate under the restrictive assumption that the available empirical data is the sole input for testing ML models, disregarding valuable contextual information that could guide model testing. In this paper, we challenge the go-to approach of *data-only testing* and introduce *Context-Aware Testing* (CAT) which uses context as an inductive bias to guide the search for meaningful model failures. We instantiate the first CAT system, *SMART Testing*, which employs large language models to hypothesize relevant and likely failures, which are evaluated on data using a *self-falsification mechanism*. Through empirical evaluations in diverse settings, we show that SMART automatically identifies more relevant and impactful failures than alternatives, demonstrating the potential of CAT as a testing paradigm.

Despite extensive efforts to create fairer machine learning (ML) datasets, there remains a limited understanding of the practical aspects of dataset curation. Drawing from interviews with 30 ML dataset curators, we present a comprehensive taxonomy of the challenges and trade-offs encountered throughout the dataset curation lifecycle. Our findings underscore overarching issues within the broader fairness landscape that impact data curation. We conclude with recommendations aimed at fostering systemic changes to better facilitate fair dataset curation practices.

Machine learning models are increasingly being deployed in real-world contexts. However, systematic studies on their transferability to specific and critical applications are underrepresented in the research literature. An important example is visual anomaly detection (VAD) for robotic power line inspection. While existing VAD methods perform well in controlled environments, real-world scenarios present diverse and unexpected anomalies that current datasets fail to capture. To address this gap, we introduce CableInspect-AD, a high-quality, publicly available dataset created and annotated by domain experts from Hydro-Québec, a Canadian public utility. This dataset includes high-resolution images with challenging real-world anomalies, covering defects with varying severity levels. To address the challenges of collecting diverse anomalous and nominal examples for setting a detection threshold, we propose an enhancement to the celebrated PatchCore algorithm. This enhancement enables its use in scenarios with limited labeled data. We also present a comprehensive evaluation protocol based on cross-validation to assess models' performances. We evaluate our Enhanced-PatchCore for few-shot and many-shot detection, and Vision-Language Models for zero-shot detection. While promising, these models struggle to detect all anomalies, highlighting the dataset's value as a challenging benchmark for the broader research community. Project page: https://mila-iqia.github.io/cableinspect-ad/.

We present a novel approach for digitizing real-world objects by estimating their geometry, material properties, and environmental lighting from a set of posed images with fixed lighting. Our method incorporates into Neural Radiance Field (NeRF) pipelines the split sum approximation used with image-based lighting for real-time physically based rendering. We propose modeling the scene's lighting with a single scene-specific MLP representing pre-integrated image-based lighting at arbitrary resolutions. We accurately model pre-integrated lighting by exploiting a novel regularizer based on efficient Monte Carlo sampling. Additionally, we propose a new method of supervising self-occlusion predictions by exploiting a similar regularizer based on Monte Carlo sampling. Experimental results demonstrate the efficiency and effectiveness of our approach in estimating scene geometry, material properties, and lighting. Our method attains state-of-the-art relighting quality after only ${\sim}1$ hour of training in a single NVIDIA A100 GPU.

In this work, we propose an Implicit Regularization Enhancement (IRE) framework to accelerate the discovery of flat solutions in deep learning, thereby improving generalization and convergence. Specifically, IRE decouples the dynamics of flat and sharp directions, which boosts the sharpness reduction along flat directions while maintaining the training stability in sharp directions. We show that IRE can be practically incorporated with *generic base optimizers* without introducing significant computational overload. Experiments show that IRE consistently improves the generalization performance for image classification tasks across a variety of benchmark datasets (CIFAR-10/100, ImageNet) and models (ResNets and ViTs). Surprisingly, IRE also achieves a $2\times$ *speed-up* compared to AdamW in the pre-training of Llama models (of sizes ranging from 60M to 229M) on datasets including Wikitext-103, Minipile, and Openwebtext. Moreover, we provide theoretical guarantees, showing that IRE can substantially accelerate the convergence towards flat minima in Sharpness-aware Minimization (SAM).

Predictive combinatorial optimization, where the parameters of combinatorial optimization (CO) are unknown at the decision-making time, is the precise modeling of many real-world applications, including energy cost-aware scheduling and budget allocation on advertising. Tackling such a problem usually involves a prediction model and a CO solver. These two modules are integrated into the predictive CO pipeline following two design principles: ''Predict-then-Optimize (PtO)'', which learns predictions by supervised training and subsequently solves CO using predicted coefficients, while the other, named ''Predict-and-Optimize (PnO)'', directly optimizes towards the ultimate decision quality and claims to yield better decisions than traditional PtO approaches. However, there lacks a systematic benchmark of both approaches, including the specific design choices at the module level, as well as an evaluation dataset that covers representative real-world scenarios. To this end, we develop a modular framework to benchmark 11 existing PtO/PnO methods on 8 problems, including a new industrial dataset for combinatorial advertising that will be released. Our study shows that PnO approaches are better than PtO on 7 out of 8 benchmarks, but there is no silver bullet found for the specific design choices of PnO. A comprehensive categorization of current approaches and integration of typical scenarios are provided under a unified benchmark. Therefore, this paper could serve as a comprehensive benchmark for future PnO approach development and also offer fast prototyping for application-focused development. The code is available at \url{https://github.com/Thinklab-SJTU/PredictiveCO-Benchmark}.

Automated scientific discovery promises to accelerate progress across scientific domains, but evaluating an agent's capacity for end-to-end scientific reasoning is challenging as running real-world experiments is often prohibitively expensive or infeasible. In this work we introduce DiscoveryWorld, a virtual environment that enables benchmarking an agent's ability to perform complete cycles of novel scientific discovery in an inexpensive, simulated, multi-modal, long-horizon, and fictional setting. DiscoveryWorld consists of 24 scientific tasks across three levels of difficulty, each with parametric variations that provide new discoveries for agents to make across runs. Tasks require an agent to form hypotheses, design and run experiments, analyze results, and act on conclusions. Task difficulties are normed to range from straightforward to challenging for human scientists with advanced degrees. DiscoveryWorld further provides three automatic metrics for evaluating performance, including: (1) binary task completion, (2) fine-grained report cards detailing procedural scoring of task-relevant actions, and (3) the accuracy of discovered explanatory knowledge. While simulated environments such as DiscoveryWorld are low-fidelity compared to the real world, we find that strong baseline agents struggle on most DiscoveryWorld tasks, highlighting the utility of using simulated environments as proxy tasks for near-term development of scientific discovery competency in agents.

Despite their simple intuition, convolutions are more tedious to analyze than dense layers, which complicates the transfer of theoretical and algorithmic ideas to convolutions. We simplify convolutions by viewing them as tensor networks (TNs) that allow reasoning about the underlying tensor multiplications by drawing diagrams, manipulating them to perform function transformations like differentiation, and efficiently evaluating them with `einsum`. To demonstrate their simplicity and expressiveness, we derive diagrams of various autodiff operations and popular curvature approximations with full hyper-parameter support, batching, channel groups, and generalization to any convolution dimension. Further, we provide convolution-specific transformations based on the connectivity pattern which allow to simplify diagrams before evaluation. Finally, we probe performance. Our TN implementation accelerates a recently-proposed KFAC variant up to 4.5 x while removing the standard implementation's memory overhead, and enables new hardware-efficient tensor dropout for approximate backpropagation.

Collaborative filtering (CF) has exhibited prominent results for recommender systems and been broadly utilized for real-world applications. A branch of research enhances CF methods by message passing (MP) used in graph neural networks, due to its strong capabilities of extracting knowledge from graph-structured data, like user-item bipartite graphs that naturally exist in CF. They assume that MP helps CF methods in a manner akin to its benefits for graph-based learning tasks in general (e.g., node classification). However, even though MP empirically improves CF, whether or not this assumption is correct still needs verification. To address this gap, we formally investigate why MP helps CF from multiple perspectives and show that many assumptions made by previous works are not entirely accurate. With our curated ablation studies and theoretical analyses, we discover that (i) MP improves the CF performance primarily by additional representations passed from neighbors during the forward pass instead of additional gradient updates to neighbor representations during the model back-propagation and (ii) MP usually helps low-degree nodes more than high-degree nodes.}Utilizing these novel findings, we present Test-time Aggregation for Collaborative Filtering, namely TAG-CF, a test-time augmentation framework that only conducts MP once at inference time. The key novelty of TAG-CF is that it effectively utilizes graph knowledge while circumventing most of notorious computational overheads of MP. Besides, TAG-CF is extremely versatile can be used as a plug-and-play module to enhance representations trained by different CF supervision signals. Evaluated on six datasets (i.e., five academic benchmarks and one real-world industrial dataset), TAG-CF consistently improves the recommendation performance of CF methods without graph by up to 39.2% on cold users and 31.7% on all users, with little to no extra computational overheads. Furthermore, compared with trending graph-enhanced CF methods, TAG-CF delivers comparable or even better performance with less than 1% of their total training times. Our code is publicly available at https://github.com/snap-research/Test-time-Aggregation-for-CF.

We present DrivAerNet++, the largest and most comprehensive multimodal dataset for aerodynamic car design. DrivAerNet++ comprises 8,000 diverse car designs modeled with high-fidelity computational fluid dynamics (CFD) simulations. The dataset includes diverse car configurations such as fastback, notchback, and estateback, with different underbody and wheel designs to represent both internal combustion engines and electric vehicles. Each entry in the dataset features detailed 3D meshes, parametric models, aerodynamic coefficients, and extensive flow and surface field data, along with segmented parts for car classification and point cloud data. This dataset supports a wide array of machine learning applications including data-driven design optimization, generative modeling, surrogate model training, CFD simulation acceleration, and geometric classification. With more than 39 TB of publicly available engineering data, DrivAerNet++ fills a significant gap in available resources, providing high-quality, diverse data to enhance model training, promote generalization, and accelerate automotive design processes. Along with rigorous dataset validation, we also provide ML benchmarking results on the task of aerodynamic drag prediction, showcasing the breadth of applications supported by our dataset. This dataset is set to significantly impact automotive design and broader engineering disciplines by fostering innovation and improving the fidelity of aerodynamic evaluations. Dataset and code available at: https://github.com/Mohamedelrefaie/DrivAerNet

Ensuring the safety of large language model (LLM) applications is essential for developing trustworthy artificial intelligence. Current LLM safety benchmarks have two limitations. First, they focus solely on either discriminative or generative evaluation paradigms while ignoring their interconnection. Second, they rely on standardized inputs, overlooking the effects of widespread prompting techniques, such as system prompts, few-shot demonstrations, and chain-of-thought prompting. To overcome these issues, we developed SG-Bench, a novel benchmark to assess the generalization of LLM safety across various tasks and prompt types. This benchmark integrates both generative and discriminative evaluation tasks and includes extended data to examine the impact of prompt engineering and jailbreak on LLM safety. Our assessment of 3 advanced proprietary LLMs and 10 open-source LLMs with the benchmark reveals that most LLMs perform worse on discriminative tasks than generative ones, and are highly susceptible to prompts, indicating poor generalization in safety alignment. We also explain these findings quantitatively and qualitatively to provide insights for future research.

Persona-driven role-playing (PRP) aims to build AI characters that can respond to user queries by faithfully sticking with \emph{all} (factual) statements in persona documents. Unfortunately, existing faithfulness criteria for PRP are limited to coarse-grained LLM-based scoring without a clear definition or formulation. This paper presents a pioneering exploration to quantify PRP faithfulness evaluation as a fine-grained and explainable criterion, which also serves as a reliable reference for faithfulness optimization. Our criterion first discriminates persona statements into \emph{active} and \emph{passive} constraints by identifying the query-statement relevance. Then, we incorporate all constraints following the principle that the AI character's response should be (a) entailed by active constraints and (b) not contradicted by passive constraints. We translate this principle mathematically into a novel Active-Passive-Constraint (APC) score, a constraint-wise sum of statement-to-response natural language inference (NLI) scores weighted by constraint-query relevance scores. In practice, we build the APC scoring system by symbolically distilling small NLI and relevance discriminators (300M parameters) from GPT-4 for efficiency, and both show high consistency with GPT-4's discrimination. We validate the quality of the APC score against human evaluation based on example personas with tens of statements, and the results show a high correlation. As the APC score could faithfully reflect the PRP quality, we further leverage it as a reward system in direct preference optimization (DPO) for better AI characters. Our experiments offer a fine-grained and explainable comparison between existing PRP techniques, revealing their advantages and limitations. We further find APC-based DPO to be one of the most competitive techniques for sticking with all constraints and can be well incorporated with other techniques. We then extend the scale of the experiments to real persons with hundreds of statements and reach a consistent conclusion. Finally, we provide comprehensive analyses and case studies to support the effectiveness of APC and APC-based DPO.

Conducting experiments and gathering data for machine learning models is a complex and expensive endeavor, particularly when confronted with limited information. Typically, extensive _experiments_ to obtain features and labels come with a significant acquisition cost, making it impractical to carry out all of them. Therefore, it becomes crucial to strategically determine what to acquire to maximize the predictive performance while minimizing costs. To perform this task, existing data acquisition methods assume the availability of an initial dataset that is both fully-observed and labeled, crucially overlooking the **partial observability** of features characteristic of many real-world scenarios. In response to this challenge, we present Partially Observable Cost-Aware Active-Learning (POCA), a new learning approach aimed at improving model generalization in data-scarce and data-costly scenarios through label and/or feature acquisition. Introducing $\mu$POCA as an instantiation, we maximise the uncertainty reduction in the predictive model when obtaining labels and features, considering associated costs. $\mu$POCA enhance traditional Active Learning metrics based solely on the observed features by generating the unobserved features through Generative Surrogate Models, particularly Large Language Models (LLMs). We empirically validate $\mu$POCA across diverse tabular datasets, varying data availability, acquisition costs, and LLMs.

Hybrid Reinforcement Learning (RL), where an agent learns from both an offline dataset and online explorations in an unknown environment, has garnered significant recent interest. A crucial question posed by Xie et al. (2022) is whether hybrid RL can improve upon the existing lower bounds established in purely offline and purely online RL without relying on the single-policy concentrability assumption. While Li et al. (2023) provided an affirmative answer to this question in the tabular PAC RL case, the question remains unsettled for both the regret-minimizing RL case and the non-tabular case. In this work, building upon recent advancements in offline RL and reward-agnostic exploration, we develop computationally efficient algorithms for both PAC and regret-minimizing RL with linear function approximation, without requiring concentrability on the entire state-action space. We demonstrate that these algorithms achieve sharper error or regret bounds that are no worse than, and can improve on, the optimal sample complexity in offline RL (the first algorithm, for PAC RL) and online RL (the second algorithm, for regret-minimizing RL) in linear Markov decision processes (MDPs), regardless of the quality of the behavior policy. To our knowledge, this work establishes the tightest theoretical guarantees currently available for hybrid RL in linear MDPs.

We establish a new model-agnostic optimization framework for out-of-distribution generalization via multicalibration, a criterion that ensures a predictor is calibrated across a family of overlapping groups. Multicalibration is shown to be associated with robustness of statistical inference under covariate shift. We further establish a link between multicalibration and robustness for prediction tasks both under and beyond covariate shift. We accomplish this by extending multicalibration to incorporate grouping functions that consider covariates and labels jointly. This leads to an equivalence of the extended multicalibration and invariance, an objective for robust learning in existence of concept shift. We show a linear structure of the grouping function class spanned by density ratios, resulting in a unifying framework for robust learning by designing specific grouping functions. We propose MC-Pseudolabel, a post-processing algorithm to achieve both extended multicalibration and out-of-distribution generalization. The algorithm, with lightweight hyperparameters and optimization through a series of supervised regression steps, achieves superior performance on real-world datasets with distribution shift.

Hands are the primary means through which humans interact with the world. Reliable and always-available hand pose inference could yield new and intuitive control schemes for human-computer interactions, particularly in virtual and augmented reality. Computer vision is effective but requires one or multiple cameras and can struggle with occlusions, limited field of view, and poor lighting. Wearable wrist-based surface electromyography (sEMG) presents a promising alternative as an always-available modality sensing muscle activities that drive hand motion. However, sEMG signals are strongly dependent on user anatomy and sensor placement; existing sEMG models have thus required hundreds of users and device placements to effectively generalize for tasks other than pose inference. To facilitate progress on sEMG pose inference, we introduce the emg2pose benchmark, which is to our knowledge the first publicly available dataset of high-quality hand pose labels and wrist sEMG recordings. emg2pose contains 2kHz, 16 channel sEMG and pose labels from a 26-camera motion capture rig for 193 users, 370 hours, and 29 stages with diverse gestures - a scale comparable to vision-based hand pose datasets. We provide competitive baselines and challenging tasks evaluating real-world generalization scenarios: held-out users, sensor placements, and stages. This benchmark provides the machine learning community a platform for exploring complex generalization problems, holding potential to significantly enhance the development of sEMG-based human-computer interactions.

Neural implicit functions have demonstrated significant importance in various areas such as computer vision, graphics. Their advantages include the ability to represent complex shapes and scenes with high fidelity, smooth interpolation capabilities, and continuous representations. Despite these benefits, the development and analysis of implicit functions have been limited by the lack of comprehensive datasets and the substantial computational resources required for their implementation and evaluation. To address these challenges, we introduce "Implicit-Zoo": a large-scale dataset requiring thousands of GPU training days designed to facilitate research and development in this field. Our dataset includes diverse 2D and 3D scenes, such as CIFAR-10, ImageNet-1K, and Cityscapes for 2D image tasks, and the OmniObject3D dataset for 3D vision tasks. We ensure high quality through strict checks, refining or filtering out low-quality data. Using Implicit-Zoo, we showcase two immediate benefits as it enables to: (1) learn token locations for transformer models; (2) Directly regress 3D cameras poses of 2D images with respect to NeRF models. This in turn leads to an \emph{improved performance} in all three task of image classification, semantic segmentation, and 3D pose regression -- thereby unlocking new avenues for research.