NeurIPS 2024 Papers

Scientific hypotheses typically concern specific aspects of complex, imperfectly understood or entirely unknown mechanisms, such as the effect of gene expression levels on phenotypes or how microbial communities influence environmental health. Such queries are inherently causal (rather than purely associational), but in many settings, experiments can not be conducted directly on the target variables of interest, but are indirect. Therefore, they perturb the target variable, but do not remove potential confounding factors. If, additionally, the resulting experimental measurements are high-dimensional and the studied mechanisms nonlinear, the query of interest is generally not identified. We develop an adaptive strategy to design indirect experiments that optimally inform a targeted query about the ground truth mechanism in terms of sequentially narrowing the gap between an upper and lower bound on the query. While the general formulation consists of a bi-level optimization procedure, we derive an efficiently estimable analytical kernel-based estimator of the bounds for the causal effect, a query of key interest, and demonstrate the efficacy of our approach in confounded, multivariate, nonlinear synthetic settings.

We study a setting where agents use no-regret learning algorithms to participate in repeated auctions. Recently, Kolumbus and Nisan [2022a] showed, rather surprisingly, that when bidders participate in second-price auctions using no-regret bidding algorithms, no matter how large the number of interactions $T$ is, the runner-up bidder may not converge to bidding truthfully. Our first result shows that this holds forall deterministictruthful auctions. We also show that the ratio of the learning rates of different bidders can qualitatively affect the convergence of the bidders. Next, we consider the problem of revenue maximization in this environment. In the setting with fully rational bidders, the seminal result of Myerson [1981] showed that revenue can be maximized by using a second-price auction with reserves. We show that, in stark contrast, in our setting with learning bidders, randomized auctions can have strictly better revenue guarantees than second-price auctions with reserves, when $T$ is large enough. To do this, we provide a black-box transformation from any truthful auction $A$ to an auction $A'$ such that: i) all mean-based no-regret learners that participate in $A'$ converge to bidding truthfully, ii) the distance between the allocation rule and the payment rule between $A, A'$ is negligible. Finally, we study revenue maximization in the non-asymptotic regime. We define a notion of auctioneer regret that compares the revenue generated to the revenue of a second price auction with truthful bids. When the auctioneer has to use the same auction throughout the interaction, we show an (almost) tight regret bound of $\tilde{\Theta}(T^{3/4})$. Then, we consider the case where the auctioneer can use different auctions throughout the interaction, but in a way that is oblivious to the bids. For this setting, we show an (almost) tight bound of $\tilde{\Theta}(\sqrt{T})$.

Detecting and measuring confounding effects from data is a key challenge in causal inference. Existing methods frequently assume causal sufficiency, disregarding the presence of unobserved confounding variables. Causal sufficiency is both unrealistic and empirically untestable. Additionally, existing methods make strong parametric assumptions about the underlying causal generative process to guarantee the identifiability of confounding variables. Relaxing the causal sufficiency and parametric assumptions and leveraging recent advancements in causal discovery and confounding analysis with non-i.i.d. data, we propose a comprehensive approach for detecting and measuring confounding. We consider various definitions of confounding and introduce tailored methodologies to achieve three objectives: (i) detecting and measuring confounding among a set of variables, (ii) separating observed and unobserved confounding effects, and (iii) understanding the relative strengths of confounding bias between different sets of variables. We present useful properties of a confounding measure and present measures that satisfy those properties. Our empirical results support the usefulness of the proposed measures.

We present Parametric Piecewise Linear Networks (PPLNs) for temporal vision inference. Motivated by the neuromorphic principles that regulate biological neural behaviors, PPLNs are ideal for processing data captured by event cameras, which are built to simulate neural activities in the human retina. We discuss how to represent the membrane potential of an artificial neuron by a parametric piecewise linear function with learnable coefficients. This design echoes the idea of building deep models from learnable parametric functions recently popularized by Kolmogorov–Arnold Networks (KANs). Experiments demonstrate the state-of-the-art performance of PPLNs in event-based and image-based vision applications, including steering prediction, human pose estimation, and motion deblurring.

We define what it means for a joint probability distribution to be compatible with aset of independent causal mechanisms, at a qualitative level—or, more precisely with a directed hypergraph $\mathcal A$, which is the qualitative structure of a probabilistic dependency graph (PDG). When A represents a qualitative Bayesian network, QIM-compatibility with $\mathcal A$ reduces to satisfying the appropriate conditional independencies. But giving semantics to hypergraphs using QIM-compatibility lets us do much more. For one thing, we can capture functional dependencies. For another, we can capture important aspects of causality using compatibility: we can use compatibility to understand cyclic causal graphs, and to demonstrate structural compatibility, we must essentially produce a causal model. Finally, compatibility has deep connections to information theory. Applying compatibility to cyclic structures helps to clarify a longstanding conceptual issue in information theory.

Graph Contrastive Learning (GCL) has emerged as a powerful approach for generating graph representations without the need for manual annotation. Most advanced GCL methods fall into three main frameworks: node discrimination, group discrimination, and bootstrapping schemes, all of which achieve comparable performance. However, the underlying mechanisms and factors that contribute to their effectiveness are not yet fully understood. In this paper, we revisit these frameworks and reveal a common mechanism—representation scattering—that significantly enhances their performance. Our discovery highlights an essential feature of GCL and unifies these seemingly disparate methods under the concept of representation scattering. To leverage this insight, we introduce Scattering Graph Representation Learning (SGRL), a novel framework that incorporates a new representation scattering mechanism designed to enhance representation diversity through a center-away strategy. Additionally, consider the interconnected nature of graphs, we develop a topology-based constraint mechanism that integrates graph structural properties with representation scattering to prevent excessive scattering. We extensively evaluate SGRL across various downstream tasks on benchmark datasets, demonstrating its efficacy and superiority over existing GCL methods. Our findings underscore the significance of representation scattering in GCL and provide a structured framework for harnessing this mechanism to advance graph representation learning. The code of SGRL is at https://github.com/hedongxiao-tju/SGRL.

We study the differentially private top-$k$ selection problem, aiming to identify a sequence of $k$ items with approximately the highest scores from $d$ items. Recent work by Gillenwater et al. (2022) employs a direct sampling approach from the vast collection of $O(d^k)$ possible length-$k$ sequences, showing superior empirical accuracy compared to previous pure or approximate differentially private methods. Their algorithm has a time and space complexity of $\tilde{O}(dk)$. In this paper, we present an improved algorithm that achieves time and space complexity of $\tilde{O}(d + k^2)$. Experimental results show that our algorithm runs orders of magnitude faster than their approach, while achieving similar empirical accuracy.

In multiplayer games, self-interested behavior among the players can harm the social welfare. Tax mechanisms are a common method to alleviate this issue and induce socially optimal behavior. In this work, we take the initial step of learning the optimal tax that can maximize social welfare with limited feedback in congestion games. We propose a new type of feedback named \emph{equilibrium feedback}, where the tax designer can only observe the Nash equilibrium after deploying a tax plan. Existing algorithms are not applicable due to the exponentially large tax function space, nonexistence of the gradient, and nonconvexity of the objective. To tackle these challenges, we design a computationally efficient algorithm that leverages several novel components: (1) a piece-wise linear tax to approximate the optimal tax; (2) extra linear terms to guarantee a strongly convex potential function; (3) an efficient subroutine to find the exploratory tax that can provide critical information about the game. The algorithm can find an $\epsilon$-optimal tax with $O(\beta F^2/\epsilon)$ sample complexity, where $\beta$ is the smoothness of the cost function and $F$ is the number of facilities.

We consider the problem of model selection in a high-dimensional sparse linear regression model under privacy constraints. We propose a differentially private (DP) best subset selection method with strong statistical utility properties by adopting the well-known exponential mechanism for selecting the best model. To achieve computational expediency, we propose an efficient Metropolis-Hastings algorithm and under certain regularity conditions, we establish that it enjoys polynomial mixing time to its stationary distribution. As a result, we also establish both approximate differential privacy and statistical utility for the estimates of the mixed Metropolis-Hastings chain. Finally, we perform some illustrative experiments on simulated data showing that our algorithm can quickly identify active features under reasonable privacy budget constraints.

Lossless compression of large-scale scientific floating-point data is critical yet challenging due to the presence of high-order information and noise that arises from model truncation and discretization errors. Existing entropy coding techniques fail to effectively leverage the mechanisms underlying the data generation process. This paper introduces MeLLoC(Mechanism Learning for Lossless Compression), a novel approach that combines high-order mechanism learning with classical encoding to enhance lossless compression for scientific data. The key idea is to treat the data as discrete samples from an underlying physical field described by differential equations and solve an inverse problem to identify the governing equation coefficients exhibiting more compressible numeric representations. Periodic extension techniques are employed to accelerate the decompression. Through extensive experiments on various scientific datasets, MeLLoC consistently outperforms state-of-the-art lossless compressors while offering compelling trade-offs between compression ratios and computational costs. This work opens up new avenues for exploiting domain knowledge and high-order information to improve data compression in scientific computing.

In modern deep learning, it is common to warm up the learning rate $\eta$, often by a linear schedule between $\eta_{\text{init}} = 0$ and a predetermined target $\eta_{\text{trgt}}$. In this paper, we show through systematic experiments with SGD and Adam that the overwhelming benefit of warmup arises from allowing the network to tolerate larger $\eta_{\text{trgt}}$ by forcing the network to more well-conditioned areas of the loss landscape. The ability to handle larger target learning rates in turn makes hyperparameter tuning more robust while improving the final performance of the network. We uncover different regimes of operation during the warmup period, depending on whether the network training starts off in a progressive sharpening or sharpness reduction phase, which in turn depends on the initialization and parameterization. Using these insights, we show how $\eta_{\text{init}}$ can be properly chosen by utilizing the loss catapult mechanism, which saves on the number of warmup steps, in some cases completely eliminating the need for warmup. We also suggest an initialization for the variance in Adam, which provides benefits similar to warmup.

Data-driven generative models have emerged as promising approaches towards achieving efficient mechanical inverse design. However, due to prohibitively high cost in time and money, there is still lack of open-source and large-scale benchmarks in this field. It is mainly the case for airfoil inverse design, which requires to generate and edit diverse geometric-qualified and aerodynamic-qualified airfoils following the multimodal instructions, \emph{i.e.,} dragging points and physical parameters. This paper presents the open-source endeavors in airfoil inverse design, \emph{AFBench}, including a large-scale dataset with 200 thousand airfoils and high-quality aerodynamic and geometric labels, two novel and practical airfoil inverse design tasks, \emph{i.e.,} conditional generation on multimodal physical parameters, controllable editing, and comprehensive metrics to evaluate various existing airfoil inverse design methods. Our aim is to establish \emph{AFBench} as an ecosystem for training and evaluating airfoil inverse design methods, with a specific focus on data-driven controllable inverse design models by multimodal instructions capable of bridging the gap between ideas and execution, the academic research and industrial applications. We have provided baseline models, comprehensive experimental observations, and analysis to accelerate future research. Our baseline model is trained on an RTX 3090 GPU within 16 hours. The codebase, datasets and benchmarks will be available at \url{https://hitcslj.github.io/afbench/}.

Algorithms with predictions are gaining traction across various domains, as a way to surpass traditional worst-case bounds through (machine-learned) advice. We study the canonical problem of $k$-facility location mechanism design, where the $n$ agents are strategic and might misreport their locations. We receive a prediction for each agent's location, and these predictions are crucially allowed to be only "mostly" and "approximately" correct (MAC for short): a $\delta$-fraction of the predicted locations are allowed to be arbitrarily incorrect, and the remainder of the predictions are required to be correct up to an $\varepsilon$-error. Moreover, we make no assumption on the independence of the errors. Can such "flawed" predictions allow us to beat the current best bounds for strategyproof facility location? We show how natural robustness of the $1$-median (also known as the geometric median) of a set of points leads to an algorithm for single-facility location with MAC predictions. We extend our results to a natural "balanced" variant of the $k$-facility case, and show that without balancedness, robustness completely breaks down even for $k=2$ facilities on a line. As our main result, for this "unbalanced" setting we devise a truthful random mechanism, which outperforms the best known mechanism (with no predictions) by Lu et al.~[2010]. En route, we introduce the problem of "second" facility location, in which the first facility location is already fixed. Our robustness findings may be of independent interest, as quantitative versions of classic breakdown-point results in robust statistics.

We present NeuralFluid, a novel framework to explore neural control and design of complex fluidic systems with dynamic solid boundaries. Our system features a fast differentiable Navier-Stokes solver with solid-fluid interface handling, a low-dimensional differentiable parametric geometry representation, a control-shape co-design algorithm, and gym-like simulation environments to facilitate various fluidic control design applications. Additionally, we present a benchmark of design, control, and learning tasks on high-fidelity, high-resolution dynamic fluid environments that pose challenges for existing differentiable fluid simulators. These tasks include designing the control of artificial hearts, identifying robotic end-effector shapes, and controlling a fluid gate. By seamlessly incorporating our differentiable fluid simulator into a learning framework, we demonstrate successful design, control, and learning results that surpass gradient-free solutions in these benchmark tasks.

The design of Artificial Neural Network (ANN) is inspired by the working patterns of the human brain. Connections in biological neural networks are sparse, as they only exist between few neurons. Meanwhile, the sparse representation in ANNs has been shown to possess significant advantages. Activation responses of ANNs are typically expected to promote sparse representations, where key signals get activated while irrelevant/redundant signals are suppressed. It can be observed that samples of each category are only correlated with sparse and specific channels in ANNs. However, existing activation mechanisms often struggle to suppress signals from other irrelevant channels entirely, and these signals have been verified to be detrimental to the network's final decision. To address the issue of channel noise interference in ANNs, a novel end-to-end trainable Dual-Perspective Activation (DPA) mechanism is proposed. DPA efficiently identifies irrelevant channels and applies channel denoising under the guidance of a joint criterion established online from both forward and backward propagation perspectives while preserving activation responses from relevant channels. Extensive experiments demonstrate that DPA successfully denoises channels and facilitates sparser neural representations. Moreover, DPA is parameter-free, fast, applicable to many mainstream ANN architectures, and achieves remarkable performance compared to other existing activation counterparts across multiple tasks and domains. Code is available at https://github.com/horrible-dong/DPA.

A partial label (PL) specifies a set of candidate labels for an instance and partial-label learning (PLL) trains multi-class classifiers with PLs. Recently, many methods that incorporate techniques from other domains have shown strong potential. The expectation that stronger techniques would enhance performance has resulted in prominent PLL methods becoming not only highly complicated but also quite different from one another, making it challenging to choose the best direction for future algorithm design. While it is exciting to see higher performance, this leaves open a fundamental question: what makes a PLL method effective? We present a comprehensive empirical analysis of this question and summarize the success of PLL so far into some minimal algorithm design principles. Our findings reveal that high accuracy on benchmark-simulated datasets with PLs can misleadingly amplify the perceived effectiveness of some general techniques, which may improve representation learning but have limited impact on addressing the inherent challenges of PLs. We further identify the common behavior among successful PLL methods as a progressive transition from uniform to one-hot pseudo-labels, highlighting the critical role of mini-batch PL purification in achieving top performance. Based on our findings, we introduce a minimal working algorithm that is surprisingly simple yet effective, and propose an improved strategy to implement the design principles, suggesting a promising direction for improvements in PLL.

On User-Generated Content (UGC) platforms, recommendation algorithms significantly impact creators' motivation to produce content as they compete for algorithmically allocated user traffic. This phenomenon subtly shapes the volume and diversity of the content pool, which is crucial for the platform's sustainability. In this work, we demonstrate, both theoretically and empirically, that a purely relevance-driven policy with low exploration strength boosts short-term user satisfaction but undermines the long-term richness of the content pool. In contrast, a more aggressive exploration policy may slightly compromise user satisfaction but promote higher content creation volume. Our findings reveal a fundamental trade-off between immediate user satisfaction and overall content production on UGC platforms. Building on this finding, we propose an efficient optimization method to identify the optimal exploration strength, balancing user and creator engagement. Our model can serve as a pre-deployment audit tool for recommendation algorithms on UGC platforms, helping to align their immediate objectives with sustainable, long-term goals.

Peptide design plays a pivotal role in therapeutics, allowing brand new possibility to leverage target binding sites that are previously undruggable. Most existing methods are either inefficient or only concerned with the target-agnostic design of 1D sequences. In this paper, we propose a generative model for full-atom Peptide design with Geometric LAtent Diffusion (PepGLAD) given the binding site. We first establish a benchmark consisting of both 1D sequences and 3D structures from Protein Data Bank (PDB) and literature for systematic evaluation. We then identify two major challenges of leveraging current diffusion-based models for peptide design: the full-atom geometry and the variable binding geometry. To tackle the first challenge, PepGLAD derives a variational autoencoder that first encodes full-atom residues of variable size into fixed-dimensional latent representations, and then decodes back to the residue space after conducting the diffusion process in the latent space. For the second issue, PepGLAD explores a receptor-specific affine transformation to convert the 3D coordinates into a shared standard space, enabling better generalization ability across different binding shapes. Experimental Results show that our method not only improves diversity and binding affinity significantly in the task of sequence-structure co-design, but also excels at recovering reference structures for binding conformation generation.

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast *de novo* co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.