GenAI4ELab/papercli-papers huggingface dataset:
No Free Delivery Service: Epistemic limits of passive data collection in complex social systems
Authors: Maximilian Nickel
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Rapid model validation via the train-test paradigm has been a key driver for the breathtaking progress in machine learning and AI. However, modern AI systems often depend on a combination of tasks and data collection practices that violate all assumptions ensuring test validity. Yet, without rigorous model validation we cannot ensure the intended outcomes of deployed AI systems, including positive social impact, nor continue to advance AI research in a scientiﬁcally sound way. In this paper, I will show that for widely considered inference settings in complex social systems the train-test paradigm does not only lack a justiﬁcation but is indeed invalid for any risk estimator, including counterfactual and causal estimators, with high probability. These formal impossibility results highlight a fundamental epistemic issue, i.e., that for key tasks in modern AI we cannot know whether models are valid under current data collection practices. Importantly, this includes variants of both recommender systems and reasoning via large language models, and neither naïve scaling nor limited benchmarks are suited to address this issue. I am illustrating these results via the widely used MovieLens benchmark and conclude by discussing the implications of these results for AI in social systems, including possible remedies such as participatory data curation and open science.
A Simple Framework for Generalization in Visual RL under Dynamic Scene Perturbations
Authors: Wonil Song; Hyesong Choi; Kwanghoon Sohn; Dongbo Min
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: In the rapidly evolving domain of vision-based deep reinforcement learning (RL), a pivotal challenge is to achieve generalization capability to dynamic environmental changes reflected in visual observations.
Our work delves into the intricacies of this problem, identifying two key issues that appear in previous approaches for visual RL generalization: (i) imbalanced saliency and (ii) observational overfitting.
Imbalanced saliency is a phenomenon where an RL agent disproportionately identifies salient features across consecutive frames in a frame stack. 
Observational overfitting occurs when the agent focuses on certain background regions rather than task-relevant objects.
To address these challenges, we present a simple yet effective framework for generalization in visual RL (SimGRL) under dynamic scene perturbations.
First, to mitigate the imbalanced saliency problem, we introduce an architectural modification to the image encoder to stack frames at the feature level rather than the image level.
Simultaneously, to alleviate the observational overfitting problem, we propose a novel technique called shifted random overlay augmentation, which is specifically designed to learn robust representations capable of effectively handling dynamic visual scenes.
Extensive experiments demonstrate the superior generalization capability of SimGRL, achieving state-of-the-art performance in benchmarks including the DeepMind Control Suite.
Instance-Optimal Private Density Estimation in the Wasserstein Distance
Authors: Vitaly Feldman; Audra McMillan; Satchit Sivakumar; Kunal Talwar
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Estimating the density of a distribution from samples is a fundamental problem in statistics. In many practical settings, the Wasserstein distance is an appropriate error metric for density estimation. For example, when estimating population densities in a geographic region, a small Wasserstein distance means that the estimate is able to capture roughly where the population mass is. In this work we study differentially private density estimation in the Wasserstein distance. We design and analyze instance-optimal algorithms for this problem that can adapt to easy instances.

For distributions $P$ over $\mathbb{R}$, we consider a strong notion of instance-optimality: an algorithm that uniformly achieves the instance-optimal estimation rate is competitive with an algorithm that is told that the distribution is either $P$ or $Q_P$ for some distribution $Q_P$ whose probability density function (pdf) is within a factor of 2 of the pdf of $P$. For distributions over $\mathbb{R}^2$, we use a slightly different notion of instance optimality. We say that an algorithm is instance-optimal if it is competitive with an algorithm that is given a constant multiplicative approximation of the density of the distribution. We characterize the instance-optimal estimation rates in both these settings and show that they are uniformly achievable (up to polylogarithmic factors). Our approach for $\mathbb{R}^2$ extends to arbitrary metric spaces as it goes via hierarchically separated trees. As a special case our results lead to instance-optimal learning in TV distance for discrete distributions.
DARG: Dynamic Evaluation of Large Language Models via Adaptive Reasoning Graph
Authors: Zhehao Zhang; Jiaao Chen; Diyi Yang
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: The current paradigm of evaluating Large Language Models (LLMs) through static benchmarks comes with significant limitations, such as vulnerability to data contamination and a lack of adaptability to the evolving capabilities of LLMs. Therefore, evaluation methods that can adapt and generate evaluation data with controlled complexity are urgently needed. In this work, we introduce Dynamic Evaluation of LLMs via Adaptive Reasoning Graph Evolvement (DARG) to dynamically extend current benchmarks with controlled complexity and diversity. Specifically, we first extract the reasoning graphs of data points in current benchmarks and then perturb the reasoning graphs to generate novel testing data. Such newly generated test samples can have different levels of complexity while maintaining linguistic diversity similar to the original benchmarks. We further use a code-augmented LLM to ensure the label correctness of newly generated data. We apply our DARG framework to diverse reasoning tasks in four domains with 15 state-of-the-art LLMs. Experimental results show that almost all LLMs experience a performance decrease with increased complexity and certain LLMs exhibit significant drops. Additionally, we find that LLMs exhibit more biases when being evaluated via the data generated by DARG with higher complexity levels. These observations provide useful insights into how to dynamically and adaptively evaluate LLMs.
Fast Tree-Field Integrators: From Low Displacement Rank to Topological Transformers
Authors: Krzysztof Marcin Choromanski; Arijit Sehanobish; Somnath Basu Roy Chowdhury; Han Lin; Kumar Avinava Dubey; Tamas Sarlos; Snigdha Chaturvedi
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We present a new class of fast polylog-linear algorithms based on the theory of structured matrices (in particular *low displacement rank*) for integrating tensor fields defined on weighted trees. Several applications of the resulting *fast tree-field integrators* (FTFIs) are presented, including: (a) approximation of graph metrics with tree metrics, (b) graph classification, (c) modeling on meshes, and finally (d) *Topological Transformers* (TTs) (Choromanski et al., 2022)  for images. For Topological Transformers, we propose new relative position encoding (RPE) masking mechanisms with as few as **three** extra learnable parameters per Transformer layer, leading to **1.0-1.5\%+** accuracy gains. Importantly, most of FTFIs are **exact** methods, thus numerically equivalent to their brute-force counterparts. When applied to graphs with thousands of nodes, those exact algorithms provide **5.7-13x** speedups. We also provide an extensive theoretical analysis of our methods.
Label Noise: Ignorance Is Bliss
Authors: Yilun Zhu; Jianxin Zhang; Aditya Gangrade; Clayton Scott
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We establish a new theoretical framework for learning under multi-class, instance-dependent label noise. 
    This framework casts learning with label
    noise as a form of domain adaptation, in particular, domain adaptation
    under posterior drift. 
    We introduce the concept of \emph{relative signal strength} (RSS), a pointwise measure that quantifies the transferability from noisy to clean posterior. 
    Using RSS, we establish nearly matching upper and lower bounds on the excess risk. 
    Our theoretical findings support 
    the simple
    \emph{Noise Ignorant Empirical Risk Minimization (NI-ERM)} principle,
    which minimizes empirical risk while ignoring label noise.
    Finally, we translate this theoretical insight into practice: by
    using NI-ERM to fit a linear classifier on top of a self-supervised
    feature extractor, we achieve state-of-the-art performance on the
    CIFAR-N data challenge.
CryoSPIN: Improving Ab-Initio Cryo-EM Reconstruction with Semi-Amortized Pose Inference
Authors: Shayan Shekarforoush; David B. Lindell; Marcus A Brubaker; David J. Fleet
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Cryo-EM is an increasingly popular method for determining the atomic resolution 3D structure of macromolecular complexes (eg, proteins) from noisy 2D images captured by an electron microscope. The computational task is to reconstruct the 3D density of the particle, along with 3D pose of the particle in each 2D image, for which the posterior pose distribution is highly multi-modal. Recent developments in cryo-EM have focused on deep learning for which amortized inference has been used to predict pose. Here, we address key problems with this approach, and propose a new semi-amortized method, cryoSPIN, in which reconstruction begins with amortized inference and then switches to a form of auto-decoding to refine poses locally using stochastic gradient descent. Through evaluation on synthetic datasets, we demonstrate that cryoSPIN is able to handle multi-modal pose distributions during the amortized inference stage, while the later, more flexible stage of direct pose optimization yields faster and more accurate convergence of poses compared to baselines. On experimental data, we show that cryoSPIN outperforms the state-of-the-art cryoAI in speed and reconstruction quality.
Approximation-Aware Bayesian Optimization
Authors: Natalie Maus; Kyurae Kim; David Eriksson; Geoff Pleiss; John Patrick Cunningham; Jacob R. Gardner
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: High-dimensional Bayesian optimization (BO) tasks such as molecular design often require $>10,$$000$ function evaluations before obtaining meaningful results. While methods like sparse variational Gaussian processes (SVGPs) reduce computational requirements in these settings, the underlying approximations result in suboptimal data acquisitions that slow the progress of optimization. In this paper we modify SVGPs to better align with the goals of BO: targeting informed data acquisition over global posterior fidelity. Using the framework of utility-calibrated variational inference (Lacoste–Julien et al., 2011), we unify GP approximation and data acquisition into a joint optimization problem, thereby ensuring optimal decisions under a limited computational budget. Our approach can be used with any decision-theoretic acquisition function and is readily compatible with trust region methods like TuRBO (Eriksson et al., 2019). We derive efficient joint objectives for the expected improvement (EI) and knowledge gradient (KG) acquisition functions in both the standard and batch BO settings. On a variety of recent high dimensional benchmark tasks in control and molecular design, our approach significantly outperforms standard SVGPs and is capable of achieving comparable rewards with up to $10\times$ fewer function evaluations.
Selective Explanations
Authors: Lucas Monteiro Paes; Dennis Wei; Flavio Calmon
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Feature attribution methods explain black-box machine learning (ML) models by assigning importance scores to input features. 
These methods can be computationally expensive for large ML models. To address this challenge, there have been increasing efforts to develop amortized explainers, where a ML model is trained to efficiently approximate computationally expensive feature attribution scores. Despite their efficiency, amortized explainers can produce misleading explanations. In this paper, we propose selective explanations to (i) detect when amortized explainers generate inaccurate explanations and (ii) improve the approximation of the explanation using a technique we call explanations with initial guess. Selective explanations allow practitioners to specify the fraction of samples that receive explanations with initial guess, offering a principled way to bridge the gap between amortized explainers (one inference) and more computationally costly approximations (multiple inferences). Our experiments on various models and datasets demonstrate that feature attributions via selective explanations strike a favorable balance between explanation quality and computational efficiency.
Enhancing Diversity in Bayesian Deep Learning via Hyperspherical Energy Minimization of CKA
Authors: David Smerkous; Qinxun Bai; Li Fuxin
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Particle-based Bayesian deep learning often requires a similarity metric to compare two networks. However, naive similarity metrics lack permutation invariance and are inappropriate for comparing networks. Centered Kernel Alignment (CKA) on feature kernels has been proposed to compare deep networks but has not been used as an optimization objective in Bayesian deep learning. In this paper, we explore the use of CKA in Bayesian deep learning to generate diverse ensembles and hypernetworks that output a network posterior. Noting that CKA projects kernels onto a unit hypersphere and that directly optimizing the CKA objective leads to diminishing gradients when two networks are very similar. We propose adopting the approach of hyperspherical energy (HE) on top of CKA kernels to address this drawback and improve training stability. Additionally, by leveraging CKA-based feature kernels, we derive feature repulsive terms applied to synthetically generated outlier examples. Experiments on both diverse ensembles and hypernetworks show that our approach significantly outperforms baselines in terms of uncertainty quantification in both synthetic and realistic outlier detection tasks.
Learning to Edit Visual Programs with Self-Supervision
Authors: R. Kenny Jones; Renhao Zhang; Aditya Ganeshan; Daniel Ritchie
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We design a system that learns how to edit visual programs. Our edit network consumes a complete input program and a visual target. From this input, we task our network with predicting a local edit operation that could be applied to the input program to improve its similarity to the target. In order to apply this scheme for domains that lack program annotations, we develop a self-supervised learning approach that integrates this edit network into a bootstrapped finetuning loop along with a network that predicts entire programs in one-shot. Our joint finetuning scheme, when coupled with an inference procedure that initializes a population from the one-shot model and evolves members of this population with the edit network, helps to infer more accurate visual programs. Over multiple domains, we experimentally compare our method against the alternative of using only the one-shot model, and find that even under equal search-time budgets, our editing-based paradigm provides significant advantages.
ETO:Efficient Transformer-based Local Feature Matching by Organizing Multiple Homography Hypotheses
Authors: Junjie Ni; Guofeng Zhang; Guanglin Li; Yijin Li; Xinyang Liu; Zhaoyang Huang; Hujun Bao
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: We tackle the efficiency problem of learning local feature matching.Recent advancements have given rise to purely CNN-based and transformer-based approaches, each augmented with deep learning techniques. While CNN-based methods often excel in matching speed, transformer-based methods tend to provide more accurate matches. We propose an efficient transformer-based network architecture for local feature matching.This technique is built on constructing multiple homography hypotheses to approximate the continuous correspondence in the real world and uni-directional cross-attention to accelerate the refinement. On the YFCC100M dataset, our matching accuracy is competitive with LoFTR, a state-of-the-art transformer-based architecture, while the inference speed is boosted to 4 times, even outperforming the CNN-based methods.Comprehensive evaluations on other open datasets such as Megadepth, ScanNet, and HPatches demonstrate our method's efficacy, highlighting its potential to significantly enhance a wide array of downstream applications.
Causal Inference in the Closed-Loop: Marginal Structural Models for Sequential Excursion Effects
Authors: Alexander W. Levis; Gabriel Loewinger; Francisco Pereira
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Optogenetics is widely used to study the effects of neural circuit manipulation on behavior. However, the paucity of causal inference methodological work on this topic has resulted in analysis conventions that discard information, and constrain the scientific questions that can be posed. To fill this gap, we introduce a nonparametric causal inference framework for analyzing "closed-loop" designs, which use dynamic policies that assign treatment based on covariates. In this setting, standard methods can introduce bias and occlude causal effects. Building on the sequentially randomized experiments literature in causal inference, our approach extends history-restricted marginal structural models for dynamic regimes. In practice, our framework can identify a wide range of causal effects of optogenetics on trial-by-trial behavior, such as, fast/slow-acting, dose-response, additive/antagonistic, and floor/ceiling. Importantly, it does so without requiring negative controls, and can estimate how causal effect magnitudes evolve across time points. From another view, our work extends "excursion effect" methods---popular in the mobile health literature---to enable estimation of causal contrasts for treatment sequences greater than length one, in the presence of positivity violations. We derive rigorous statistical guarantees, enabling hypothesis testing of these causal effects. We demonstrate our approach on data from a recent study of dopaminergic activity on learning, and show how our method reveals relevant effects obscured in standard analyses.
Understanding Model Selection for Learning in Strategic Environments
Authors: Tinashe Handina; Eric Mazumdar
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: The deployment of ever-larger machine learning models reflects a growing consensus that the more expressive the model class one optimizes over—and the more data one has access to—the more one can improve performance. As models get deployed in a variety of real-world scenarios, they inevitably face strategic environments. In this work, we consider the natural question of how the interplay of models and strategic interactions affects the relationship between performance at equilibrium and the expressivity of model classes. We find that strategic interactions can break the conventional view—meaning that performance does not necessarily monotonically improve as model classes get larger or more expressive (even with infinite data).  We show the implications of this result in several contexts including strategic regression, strategic classification, and multi-agent reinforcement learning. In particular, we show that each of these settings admits a Braess' paradox-like phenomenon in which optimizing over less expressive model classes allows one to achieve strictly better equilibrium outcomes. Motivated by these examples, we then propose a new paradigm for model selection in games wherein an agent seeks to choose amongst different model classes to use as their action set in a game.
Efficient Adversarial Training in LLMs with Continuous Attacks
Authors: Sophie Xhonneux; Alessandro Sordoni; Stephan Günnemann; Gauthier Gidel; Leo Schwinn
Venue: NeurIPS 2024 (NeurIPS 2024 spotlight)

Abstract: Large language models (LLMs) are vulnerable to adversarial attacks that can bypass their safety guardrails. In many domains, adversarial training has proven to be one of the most promising methods to reliably improve robustness against such attacks. Yet, in the context of LLMs, current methods for adversarial training are hindered by the high computational costs required to perform discrete adversarial attacks at each training iteration. We address this problem by instead calculating adversarial attacks in the continuous embedding space of the LLM, which is orders of magnitudes more efficient. We propose a fast adversarial training algorithm (C-AdvUL) composed of two losses: the first makes the model robust on continuous embedding attacks computed on an adversarial behaviour dataset; the second ensures the usefulness of the final model by fine-tuning on utility data. Moreover, we introduce C-AdvIPO, an adversarial variant of IPO that does not require utility data for adversarially robust alignment. Our empirical evaluation on five models from different families (Gemma, Phi3, Mistral, Zephyr, Llama2) and at different scales (2B, 3.8B, 7B) shows that both algorithms substantially enhance LLM robustness against discrete attacks (GCG, AutoDAN, PAIR), while maintaining utility. Our results demonstrate that robustness to continuous perturbations can extrapolate to discrete threat models. Thereby, we present a path toward scalable adversarial training algorithms for robustly aligning LLMs.
MSA Generation with Seqs2Seqs Pretraining: Advancing Protein Structure Predictions
Authors: Le Zhang; Jiayang Chen; Tao Shen; Yu Li; Siqi Sun
Venue: NeurIPS 2024 (NeurIPS 2024 poster)

Abstract: Deep learning models like AlphaFold2 have revolutionized protein structure prediction, achieving unprecedented accuracy. However, the dependence on robust multiple sequence alignments (MSAs) continues to pose a challenge, especially for proteins that lack a wealth of homologous sequences. To overcome this limitation, we introduce MSA-Generator, a self-supervised generative protein language model. Trained on a sequence-to-sequence task using an automatically constructed dataset, MSA-Generator employs protein-specific attention mechanisms to harness large-scale protein databases, generating virtual MSAs that enrich existing ones and boost prediction accuracy. Our experiments on CASP14 and CASP15 benchmarks reveal significant improvements in LDDT scores, particularly for complex and challenging sequences, enhancing the performance of both AlphaFold2 and RoseTTAFold. The code is released at \url{https://github.com/lezhang7/MSAGen}.