mtybilly/Instruct2DS huggingface dataset:
Tight Certification of Adversarially Trained Neural Networks via Nonconvex Low-Rank Semidefinite Relaxations
Authors: Hong-Ming Chiu, Richard Y. Zhang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Adversarial training is well-known to produce high-quality neural network models that are empirically robust against adversarial perturbations. Nevertheless, once a model has been adversarially trained, one often desires a certification that the model is truly robust against all future attacks. Unfortunately, when faced with adversarially trained models, all existing approaches have significant trouble making certifications that are strong enough to be practically useful. Linear programming (LP) techniques in particular face a “convex relaxation barrier” that prevent them from making high-quality certifications, even after refinement with mixed-integer linear programming (MILP) and branch-and-bound (BnB) techniques. In this paper, we propose a nonconvex certification technique, based on a low-rank restriction of a semidefinite programming (SDP) relaxation. The nonconvex relaxation makes strong certifications comparable to much more expensive SDP methods, while optimizing over dramatically fewer variables comparable to much weaker LP methods. Despite nonconvexity, we show how off-the-shelf local optimization algorithms can be used to achieve and to certify global optimality in polynomial time. Our experiments find that the nonconvex relaxation almost completely closes the gap towards exact certification of adversarially trained models.
Neural Latent Aligner: Cross-trial Alignment for Learning Representations of Complex, Naturalistic Neural Data
Authors: Cheol Jun Cho, Edward Chang, Gopala Anumanchipalli
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Understanding the neural implementation of complex human behaviors is one of the major goals in neuroscience. To this end, it is crucial to find a true representation of the neural data, which is challenging due to the high complexity of behaviors and the low signal-to-ratio (SNR) of the signals. Here, we propose a novel unsupervised learning framework, Neural Latent Aligner (NLA), to find well-constrained, behaviorally relevant neural representations of complex behaviors. The key idea is to align representations across repeated trials to learn cross-trial consistent information. Furthermore, we propose a novel, fully differentiable time warping model (TWM) to resolve the temporal misalignment of trials. When applied to intracranial electrocorticography (ECoG) of natural speaking, our model learns better representations for decoding behaviors than the baseline models, especially in lower dimensional space. The TWM is empirically validated by measuring behavioral coherence between aligned trials. The proposed framework learns more cross-trial consistent representations than the baselines, and when visualized, the manifold reveals shared neural trajectories across trials.
On the Convergence of Federated Averaging with Cyclic Client Participation
Authors: Yae Jee Cho, Pranay Sharma, Gauri Joshi, Zheng Xu, Satyen Kale, Tong Zhang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Federated Averaging (FedAvg) and its variants are the most popular optimization algorithms in federated learning (FL). Previous convergence analyses of FedAvg either assume full client participation or partial client participation where the clients can be uniformly sampled. However, in practical cross-device FL systems, only a subset of clients that satisfy local criteria such as battery status, network connectivity, and maximum participation frequency requirements (to ensure privacy) are available for training at a given time. As a result, client availability follows a <em>natural cyclic pattern</em>. We provide (to our knowledge) the first theoretical framework to analyze the convergence of FedAvg with cyclic client participation with several different client optimizers such as GD, SGD, and shuffled SGD. Our analysis discovers that cyclic client participation can achieve a faster asymptotic convergence rate than vanilla FedAvg with uniform client participation under suitable conditions, providing valuable insights into the design of client sampling protocols.
GREAD: Graph Neural Reaction-Diffusion Networks
Authors: Jeongwhan Choi, Seoyoung Hong, Noseong Park, Sung-Bae Cho
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph neural networks (GNNs) are one of the most popular research topics for deep learning. GNN methods typically have been designed on top of the graph signal processing theory. In particular, diffusion equations have been widely used for designing the core processing layer of GNNs, and therefore they are inevitably vulnerable to the notorious oversmoothing problem. Recently, a couple of papers paid attention to reaction equations in conjunctions with diffusion equations. However, they all consider limited forms of reaction equations. To this end, we present a reaction-diffusion equation-based GNN method that considers all popular types of reaction equations in addition to one special reaction equation designed by us. To our knowledge, our paper is one of the most comprehensive studies on reaction-diffusion equation-based GNNs. In our experiments with 9 datasets and 28 baselines, our method, called GREAD, outperforms them in a majority of cases. Further synthetic data experiments show that it mitigates the oversmoothing problem and works well for various homophily rates.
Is Overfitting Necessary for Implicit Video Representation?
Authors: Hee Min Choi, Hyoa Kang, Dokwan Oh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Compact representation of multimedia signals using implicit neural representations (INRs) has advanced significantly over the past few years, and recent works address their applications to video. Existing studies on video INR have focused on network architecture design as all video information is contained within network parameters. Here, we propose a new paradigm in efficient INR for videos based on the idea of strong lottery ticket (SLT) hypothesis (Zhou et al., 2019), which demonstrates the possibility of finding an accurate subnetwork mask, called supermask, for a randomly initialized classification network without weight training. Specifically, we train multiple supermasks with a hierarchical structure for a randomly initialized image-wise video representation model without weight updates. Different from a previous approach employing hierarchical supermasks (Okoshi et al., 2022), a trainable scale parameter for each mask is used instead of multiplying by the same fixed scale for all levels. This simple modification widens the parameter search space to sufficiently explore various sparsity patterns, leading the proposed algorithm to find stronger subnetworks. Moreover, extensive experiments on popular UVG benchmark show that random subnetworks obtained from our framework achieve higher reconstruction and visual quality than fully trained models with similar encoding sizes. Our study is the first to demonstrate the existence of SLTs in video INR models and propose an efficient method for finding them.
Semi-Parametric Contextual Pricing Algorithm using Cox Proportional Hazards Model
Authors: Young-Geun Choi, Gi-Soo Kim, Yunseo Choi, Wooseong Cho, Myunghee Cho Paik, Min-Hwan Oh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Contextual dynamic pricing is a problem of setting prices based on current contextual information and previous sales history to maximize revenue. A popular approach is to postulate a distribution of customer valuation as a function of contextual information and the baseline valuation. A semi-parametric setting, where the context effect is parametric and the baseline is nonparametric, is of growing interest due to its flexibility. A challenge is that customer valuation is almost never observable in practice and is instead <em>type-I interval censored</em> by the offered price. To address this challenge, we propose a novel semi-parametric contextual pricing algorithm for stochastic contexts, called the epoch-based Cox proportional hazards Contextual Pricing (CoxCP) algorithm. To our best knowledge, our work is the first to employ the Cox model for customer valuation. The CoxCP algorithm has a high-probability regret upper bound of $\tildeO( T^\frac23d )$, where $T$ is the length of horizon and $d$ is the dimension of context. In addition, if the baseline is known, the regret bound can improve to $O( d łog T )$ under certain assumptions. We demonstrate empirically the proposed algorithm performs better than existing semi-parametric contextual pricing algorithms when the model assumptions of all algorithms are correct.
Restoration based Generative Models
Authors: Jaemoo Choi, Yesom Park, Myungjoo Kang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Denoising diffusion models (DDMs) have recently attracted increasing attention by showing impressive synthesis quality. DDMs are built on a diffusion process that pushes data to the noise distribution and the models learn to denoise. In this paper, we establish the interpretation of DDMs in terms of image restoration (IR). Integrating IR literature allows us to use an alternative objective and diverse forward processes, not confining to the diffusion process. By imposing prior knowledge on the loss function grounded on MAP-based estimation, we eliminate the need for the expensive sampling of DDMs. Also, we propose a multi-scale training, which improves the performance compared to the diffusion process, by taking advantage of the flexibility of the forward process. Experimental results demonstrate that our model improves the quality and efficiency of both training and inference. Furthermore, we show the applicability of our model to inverse problems. We believe that our framework paves the way for designing a new type of flexible general generative model.
Concept-based Explanations for Out-of-Distribution Detectors
Authors: Jihye Choi, Jayaram Raghuram, Ryan Feng, Jiefeng Chen, Somesh Jha, Atul Prakash
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Out-of-distribution (OOD) detection plays a crucial role in ensuring the safe deployment of deep neural network (DNN) classifiers. While a myriad of methods have focused on improving the performance of OOD detectors, a critical gap remains in interpreting their decisions. We help bridge this gap by providing explanations for OOD detectors based on learned high-level concepts. We first propose two new metrics for assessing the effectiveness of a particular set of concepts for explaining OOD detectors: 1) detection completeness, which quantifies the sufficiency of concepts for explaining an OOD-detector’s decisions, and 2) concept separability, which captures the distributional separation between in-distribution and OOD data in the concept space. Based on these metrics, we propose an unsupervised framework for learning a set of concepts that satisfy the desired properties of high detection completeness and concept separability, and demonstrate its effectiveness in providing concept-based explanations for diverse off-the-shelf OOD detectors. We also show how to identify prominent concepts contributing to the detection results, and provide further reasoning about their decisions.
Active causal structure learning with advice
Authors: Davin Choo, Themistoklis Gouleakis, Arnab Bhattacharyya
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We introduce the problem of active causal structure learning with advice. In the typical well-studied setting, the learning algorithm is given the essential graph for the observational distribution and is asked to recover the underlying causal directed acyclic graph (DAG) $G^*$ while minimizing the number of interventions made. In our setting, we are additionally given side information about $G^*$ as advice, e.g. a DAG $G$ purported to be $G^*$. We ask whether the learning algorithm can benefit from the advice when it is close to being correct, while still having worst-case guarantees even when the advice is arbitrarily bad. Our work is in the same space as the growing body of research on <em>algorithms with predictions</em>. When the advice is a DAG $G$, we design an adaptive search algorithm to recover $G^*$ whose intervention cost is at most $\mathcalO(\max\1, łog ψ\)$ times the cost for verifying $G^*$; here, $ψ$ is a distance measure between $G$ and $G^*$ that is upper bounded by the number of variables $n$, and is exactly 0 when $G=G^*$. Our approximation factor matches the state-of-the-art for the advice-less setting.
New metrics and search algorithms for weighted causal DAGs
Authors: Davin Choo, Kirankumar Shiragur
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recovering causal relationships from data is an important problem. Using observational data, one can typically only recover causal graphs up to a Markov equivalence class and additional assumptions or interventional data are needed for complete recovery. In this work, under some standard assumptions, we study causal graph discovery via <em>adaptive interventions with node-dependent interventional costs</em>. For this setting, we show that no algorithm can achieve an approximation guarantee that is asymptotically better than linear in the number of vertices with respect to the verification number; a well-established benchmark for adaptive search algorithms. Motivated by this negative result, we define a <em>new benchmark</em> that captures the worst-case interventional cost for any search algorithm. Furthermore, with respect to this new benchmark, we provide adaptive search algorithms that achieve logarithmic approximations under various settings: atomic, bounded size interventions and generalized cost objectives.
Computational Doob h-transforms for Online Filtering of Discretely Observed Diffusions
Authors: Nicolas Chopin, Andras Fulop, Jeremy Heng, Alexandre H. Thiery
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: This paper is concerned with online filtering of discretely observed nonlinear diffusion processes. Our approach is based on the fully adapted auxiliary particle filter, which involves Doob’s $h$-transforms that are typically intractable. We propose a computational framework to approximate these $h$-transforms by solving the underlying backward Kolmogorov equations using nonlinear Feynman-Kac formulas and neural networks. The methodology allows one to train a locally optimal particle filter prior to the data-assimilation procedure. Numerical experiments illustrate that the proposed approach can be orders of magnitude more efficient than state-of-the-art particle filters in the regime of highly informative observations, when the observations are extreme under the model, and if the state dimension is large.
Multi-Epoch Matrix Factorization Mechanisms for Private Machine Learning
Authors: Christopher A. Choquette-Choo, Hugh Brendan Mcmahan, J Keith Rush, Abhradeep Guha Thakurta
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We introduce new differentially private (DP) mechanisms for gradient-based machine learning (ML) with multiple passes (epochs) over a dataset, substantially improving the achievable privacy-utility-computation tradeoffs. We formalize the problem of DP mechanisms for adaptive streams with multiple participations and introduce a non-trivial extension of online matrix factorization DP mechanisms to our setting. This includes establishing the necessary theory for sensitivity calculations and efficient computation of optimal matrices. For some applications like $>\!\! 10,000$ SGD steps, applying these optimal techniques becomes computationally expensive. We thus design an efficient Fourier-transform-based mechanism with only a minor utility loss. Extensive empirical evaluation on both example-level DP for image classification and user-level DP for language modeling demonstrate substantial improvements over all previous methods, including the widely-used DP-SGD. Though our primary application is to ML, our main DP results are applicable to arbitrary linear queries and hence may have much broader applicability.
Taming graph kernels with random features
Authors: Krzysztof Marcin Choromanski
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We introduce in this paper the mechanism of graph random features (GRFs). GRFs can be used to construct unbiased randomized estimators of several important kernels defined on graphs’ nodes, in particular the regularized Laplacian kernel. As regular RFs for non-graph kernels, they provide means to scale up kernel methods defined on graphs to larger networks. Importantly, they give substantial computational gains also for smaller graphs, while applied in downstream applications. Consequently, GRFs address the notoriously difficult problem of cubic (in the number of the nodes of the graph) time complexity of graph kernels algorithms. We provide a detailed theoretical analysis of GRFs and an extensive empirical evaluation: from speed tests, through Frobenius relative error analysis to kmeans graph-clustering with graph kernels. We show that the computation of GRFs admits an embarrassingly simple distributed algorithm that can be applied if the graph under consideration needs to be split across several machines. We also introduce a (still unbiased) quasi Monte Carlo variant of GRFs, q-GRFs, relying on the so-called reinforced random walks that might be used to optimize the variance of GRFs. As a byproduct, we obtain a novel approach to solve certain classes of linear equations with positive and symmetric matrices.
Efficient Graph Field Integrators Meet Point Clouds
Authors: Krzysztof Marcin Choromanski, Arijit Sehanobish, Han Lin, Yunfan Zhao, Eli Berger, Tetiana Parshakova, Alvin Pan, David Watkins, Tianyi Zhang, Valerii Likhosherstov, Somnath Basu Roy Chowdhury, Kumar Avinava Dubey, Deepali Jain, Tamas Sarlos, Snigdha Chaturvedi, Adrian Weller
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We present two new classes of algorithms for efficient field integration on graphs encoding point cloud data. The first class, $\mathrmSeparatorFactorization$ (SF), leverages the bounded genus of point cloud mesh graphs, while the second class, $\mathrmRFDiffusion$ (RFD), uses popular $ε$-nearest-neighbor graph representations for point clouds. Both can be viewed as providing the functionality of Fast Multipole Methods (FMMs), which have had a tremendous impact on efficient integration, but for non-Euclidean spaces. We focus on geometries induced by distributions of walk lengths between points (e.g. shortest-path distance). We provide an extensive theoretical analysis of our algorithms, obtaining new results in structural graph theory as a byproduct. We also perform exhaustive empirical evaluation, including on-surface interpolation for rigid and deformable objects (in particular for mesh-dynamics modeling) as well as Wasserstein distance computations for point clouds, including the Gromov-Wasserstein variant.
ContraBAR: Contrastive Bayes-Adaptive Deep RL
Authors: Era Choshen, Aviv Tamar
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In meta reinforcement learning (meta RL), an agent seeks a Bayes-optimal policy – the optimal policy when facing an unknown task that is sampled from some known task distribution. Previous approaches tackled this problem by inferring a $\textitbelief$ over task parameters, using variational inference methods. Motivated by recent successes of contrastive learning approaches in RL, such as contrastive predictive coding (CPC), we investigate whether contrastive methods can be used for learning Bayes-optimal behavior. We begin by proving that representations learned by CPC are indeed sufficient for Bayes optimality. Based on this observation, we propose a simple meta RL algorithm that uses CPC in lieu of variational belief inference. Our method, $\textitContraBAR$, achieves comparable performance to state-of-the-art in domains with state-based observation and circumvents the computational toll of future observation reconstruction, enabling learning in domains with image-based observations. It can also be combined with image augmentations for domain randomization and used seamlessly in both online and offline meta RL settings.
Forget Unlearning: Towards True Data-Deletion in Machine Learning
Authors: Rishav Chourasia, Neil Shah
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Unlearning algorithms aim to remove deleted data’s influence from trained models at a cost lower than full retraining. However, prior guarantees of unlearning in literature are flawed and don’t protect the privacy of deleted records. We show that when people delete their data as a function of published models, records in a database become interdependent. So, even retraining a fresh model after deletion of a record doesn’t ensure its privacy. Secondly, unlearning algorithms that cache partial computations to speed up the processing can leak deleted information over a series of releases, violating the privacy of deleted records in the long run. To address these, we propose a sound deletion guarantee and show that ensuring the privacy of existing records is necessary for the privacy of deleted records. Under this notion, we propose an optimal, computationally efficient, and sound machine unlearning algorithm based on noisy gradient descent.
Patch-level Routing in Mixture-of-Experts is Provably Sample-efficient for Convolutional Neural Networks
Authors: Mohammed Nowaz Rabbani Chowdhury, Shuai Zhang, Meng Wang, Sijia Liu, Pin-Yu Chen
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In deep learning, mixture-of-experts (MoE) activates one or few experts (sub-networks) on a per-sample or per-token basis, resulting in significant computation reduction. The recently proposed patch-level routing in MoE (pMoE) divides each input into $n$ patches (or tokens) and sends $l$ patches ($lłl n$) to each expert through prioritized routing. pMoE has demonstrated great empirical success in reducing training and inference costs while maintaining test accuracy. However, the theoretical explanation of pMoE and the general MoE remains elusive. Focusing on a supervised classification task using a mixture of two-layer convolutional neural networks (CNNs), we show for the first time that pMoE provably reduces the required number of training samples to achieve desirable generalization (referred to as the sample complexity) by a factor in the polynomial order of $n/l$, and outperforms its single-expert counterpart of the same or even larger capacity. The advantage results from the discriminative routing property, which is justified in both theory and practice that pMoE routers can filter label-irrelevant patches and route similar class-discriminative patches to the same expert. Our experimental results on MNIST, CIFAR-10, and CelebA support our theoretical findings on pMoE’s generalization and show that pMoE can avoid learning spurious correlations.
What do CNNs Learn in the First Layer and Why? A Linear Systems Perspective
Authors: Rhea Chowers, Yair Weiss
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: It has previously been reported that the representation that is learned in the first layer of deep Convolutional Neural Networks (CNNs) is highly consistent across initializations and architectures. In this work, we quantify this consistency by considering the first layer as a filter bank and measuring its energy distribution. We find that the energy distribution is very different from that of the initial weights and is remarkably consistent across random initializations, datasets, architectures and even when the CNNs are trained with <em>random labels</em>. In order to explain this consistency, we derive an analytical formula for the energy profile of linear CNNs and show that this profile is mostly dictated by the second order statistics of image patches in the training set and it will approach a whitening transformation when the number of iterations goes to infinity. Finally, we show that this formula for linear CNNs also gives an excellent fit for the energy profiles learned by commonly used <em>nonlinear</em> CNNs such as ResNet and VGG, and that the first layer of these CNNs indeed performs approximate whitening of their inputs.
Unifying Molecular and Textual Representations via Multi-task Language Modelling
Authors: Dimitrios Christofidellis, Giorgio Giannone, Jannis Born, Ole Winther, Teodoro Laino, Matteo Manica
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose the first multi-domain, multi-task language model that can solve a wide range of tasks in both the chemical and natural language domains. Our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.
Wasserstein Barycenter Matching for Graph Size Generalization of Message Passing Neural Networks
Authors: Xu Chu, Yujie Jin, Xin Wang, Shanghang Zhang, Yasha Wang, Wenwu Zhu, Hong Mei
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph size generalization is hard for Message passing neural networks (MPNNs). The graph-level classification performance of MPNNs degrades across various graph sizes. Recently, theoretical studies reveal that a slow uncontrollable convergence rate w.r.t. graph size could adversely affect the size generalization. To address the uncontrollable convergence rate caused by correlations across nodes in the underlying dimensional signal-generating space, we propose to use Wasserstein barycenters as graph-level consensus to combat node-level correlations. Methodologically, we propose a Wasserstein barycenter matching (WBM) layer that represents an input graph by Wasserstein distances between its MPNN-filtered node embeddings versus some learned class-wise barycenters. Theoretically, we show that the convergence rate of an MPNN with a WBM layer is controllable and independent to the dimensionality of the signal-generating space. Thus MPNNs with WBM layers are less susceptible to slow uncontrollable convergence rate and size variations. Empirically, the WBM layer improves the size generalization over vanilla MPNNs with different backbones (e.g., GCN, GIN, and PNA) significantly on real-world graph datasets.
Shape-Guided Dual-Memory Learning for 3D Anomaly Detection
Authors: Yu-Min Chu, Chieh Liu, Ting-I Hsieh, Hwann-Tzong Chen, Tyng-Luh Liu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We present a shape-guided expert-learning framework to tackle the problem of unsupervised 3D anomaly detection. Our method is established on the effectiveness of two specialized expert models and their synergy to localize anomalous regions from color and shape modalities. The first expert utilizes geometric information to probe 3D structural anomalies by modeling the implicit distance fields around local shapes. The second expert considers the 2D RGB features associated with the first expert to identify color appearance irregularities on the local shapes. We use the two experts to build the dual memory banks from the anomaly-free training samples and perform shape-guided inference to pinpoint the defects in the testing samples. Owing to the per-point 3D representation and the effective fusion scheme of complementary modalities, our method efficiently achieves state-of-the-art performance on the MVTec 3D-AD dataset with better recall and lower false positive rates, as preferred in real applications.
Multiply Robust Off-policy Evaluation and Learning under Truncation by Death
Authors: Jianing Chu, Shu Yang, Wenbin Lu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Typical off-policy evaluation (OPE) and off-policy learning (OPL) are not well-defined problems under "truncation by death", where the outcome of interest is not defined after some events, such as death. The standard OPE no longer yields consistent estimators, and the standard OPL results in suboptimal policies. In this paper, we formulate OPE and OPL using principal stratification under "truncation by death". We propose a survivor value function for a subpopulation whose outcomes are always defined regardless of treatment conditions. We establish a novel identification strategy under principal ignorability, and derive the semiparametric efficiency bound of an OPE estimator. Then, we propose multiply robust estimators for OPE and OPL. We show that the proposed estimators are consistent and asymptotically normal even with flexible semi/nonparametric models for nuisance functions approximation. Moreover, under mild rate conditions of nuisance functions approximation, the estimators achieve the semiparametric efficiency bound. Finally, we conduct experiments to demonstrate the empirical performance of the proposed estimators.
InfoOT: Information Maximizing Optimal Transport
Authors: Ching-Yao Chuang, Stefanie Jegelka, David Alvarez-Melis
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks, we propose InfoOT, an information-theoretic extension of optimal transport that maximizes the mutual information between domains while minimizing geometric distances. The resulting objective can still be formulated as a (generalized) optimal transport problem, and can be efficiently solved by projected gradient descent. This formulation yields a new projection method that is robust to outliers and generalizes to unseen samples. Empirically, InfoOT improves the quality of alignments across benchmarks in domain adaptation, cross-domain retrieval, and single-cell alignment.
A Toy Model of Universality: Reverse Engineering how Networks Learn Group Operations
Authors: Bilal Chughtai, Lawrence Chan, Neel Nanda
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Universality is a key hypothesis in mechanistic interpretability – that different models learn similar features and circuits when trained on similar tasks. In this work, we study the universality hypothesis by examining how small networks learn to implement group compositions. We present a novel algorithm by which neural networks may implement composition for any finite group via mathematical representation theory. We then show that these networks consistently learn this algorithm by reverse engineering model logits and weights, and confirm our understanding using ablations. By studying networks trained on various groups and architectures, we find mixed evidence for universality: using our algorithm, we can completely characterize the family of circuits and features that networks learn on this task, but for a given network the precise circuits learned – as well as the order they develop – are arbitrary.
Distribution Free Prediction Sets for Node Classification
Authors: Jase Clarkson
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Graph Neural Networks (GNNs) are able to achieve high classification accuracy on many important real world datasets, but provide no rigorous notion of predictive uncertainty. Quantifying the confidence of GNN models is difficult due to the dependence between datapoints induced by the graph structure. We leverage recent advances in conformal prediction to construct prediction sets for node classification in inductive learning scenarios. We do this by taking an existing approach for conformal classification that relies on <em>exchangeable</em> data and modifying it by appropriately weighting the conformal scores to reflect the network structure. We show through experiments on standard benchmark datasets using popular GNN models that our approach provides tighter and better calibrated prediction sets than a naive application of conformal prediction.
Sequential Strategic Screening
Authors: Lee Cohen, Saeed Sharifi -Malvajerdi, Kevin Stangl, Ali Vakilian, Juba Ziani
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We initiate the study of strategic behavior in screening processes with multiple classifiers. We focus on two contrasting settings: a "conjunctive” setting in which an individual must satisfy all classifiers simultaneously, and a sequential setting in which an individual to succeed must satisfy classifiers one at a time. In other words, we introduce the combination of strategic classificationwith screening processes. We show that sequential screening pipelines exhibit new and surprising behavior where individuals can exploit the sequential ordering of the tests to "zig-zag” between classifiers without having to simultaneously satisfy all of them. We demonstrate an individual can obtain a positive outcome using a limited manipulation budget even when far from the intersection of the positive regions of every classifier. Finally, we consider a learner whose goal is to design a sequential screening process that is robust to such manipulations, and provide a construction for the learner that optimizes a natural objective.
Few-Sample Feature Selection via Feature Manifold Learning
Authors: David Cohen, Tal Shnitzer, Yuval Kluger, Ronen Talmon
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In this paper, we present a new method for few-sample supervised feature selection (FS). Our method first learns the manifold of the feature space of each class using kernels capturing multi-feature associations. Then, based on Riemannian geometry, a composite kernel is computed, extracting the differences between the learned feature associations. Finally, a FS score based on spectral analysis is proposed. Considering multi-feature associations makes our method multivariate by design. This in turn allows for the extraction of the hidden manifold underlying the features and avoids overfitting, facilitating few-sample FS. We showcase the efficacy of our method on illustrative examples and several benchmarks, where our method demonstrates higher accuracy in selecting the informative features compared to competing methods. In addition, we show that our FS leads to improved classification and better generalization when applied to test data.
Spatial Implicit Neural Representations for Global-Scale Species Mapping
Authors: Elijah Cole, Grant Van Horn, Christian Lange, Alexander Shepard, Patrick Leary, Pietro Perona, Scott Loarie, Oisin Mac Aodha
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Estimating the geographical range of a species from sparse observations is a challenging and important geospatial prediction problem. Given a set of locations where a species has been observed, the goal is to build a model to predict whether the species is present or absent at any location. This problem has a long history in ecology, but traditional methods struggle to take advantage of emerging large-scale crowdsourced datasets which can include tens of millions of records for hundreds of thousands of species. In this work, we use Spatial Implicit Neural Representations (SINRs) to jointly estimate the geographical range of 47k species simultaneously. We find that our approach scales gracefully, making increasingly better predictions as we increase the number of species and the amount of data per species when training. To make this problem accessible to machine learning researchers, we provide four new benchmarks that measure different aspects of species range estimation and spatial representation learning. Using these benchmarks, we demonstrate that noisy and biased crowdsourced data can be combined with implicit neural representations to approximate expert-developed range maps for many species.
K-SHAP: Policy Clustering Algorithm for Anonymous Multi-Agent State-Action Pairs
Authors: Andrea Coletta, Svitlana Vyetrenko, Tucker Balch
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Learning agent behaviors from observational data has shown to improve our understanding of their decision-making processes, advancing our ability to explain their interactions with the environment and other agents. While multiple learning techniques have been proposed in the literature, there is one particular setting that has not been explored yet: multi agent systems where agent identities remain anonymous. For instance, in financial markets labeled data that identifies market participant strategies is typically proprietary, and only the anonymous state-action pairs that result from the interaction of multiple market participants are publicly available. As a result, sequences of agent actions are not observable, restricting the applicability of existing work. In this paper, we propose a Policy Clustering algorithm, called K-SHAP, that learns to group anonymous state-action pairs according to the agent policies. We frame the problem as an Imitation Learning (IL) task, and we learn a world-policy able to mimic all the agent behaviors upon different environmental states. We leverage the world-policy to explain each anonymous observation through an additive feature attribution method called SHAP (SHapley Additive exPlanations). Finally, by clustering the explanations we show that we are able to identify different agent policies and group observations accordingly. We evaluate our approach on simulated synthetic market data and a real-world financial dataset. We show that our proposal significantly and consistently outperforms the existing methods, identifying different agent strategies.
Inferring Relational Potentials in Interacting Systems
Authors: Armand Comas, Yilun Du, Christian Fernandez Lopez, Sandesh Ghimire, Mario Sznaier, Joshua B. Tenenbaum, Octavia Camps
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Systems consisting of interacting agents are prevalent in the world, ranging from dynamical systems in physics to complex biological networks. To build systems which can interact robustly in the real world, it is thus important to be able to infer the precise interactions governing such systems. Existing approaches typically discover such interactions by explicitly modeling the feed-forward dynamics of the trajectories. In this work, we propose Neural Interaction Inference with Potentials (NIIP) as an alternative approach to discover such interactions that enables greater flexibility in trajectory modeling: it discovers a set of relational potentials, represented as energy functions, which when minimized reconstruct the original trajectory. NIIP assigns low energy to the subset of trajectories which respect the relational constraints observed. We illustrate that with these representations NIIP displays unique capabilities in test-time. First, it allows trajectory manipulation, such as interchanging interaction types across separately trained models, as well as trajectory forecasting. Additionally, it allows adding external hand-crafted potentials at test-time. Finally, NIIP enables the detection of out-of-distribution samples and anomalies without explicit training.
Task-specific experimental design for treatment effect estimation
Authors: Bethany Connolly, Kim Moore, Tobias Schwedes, Alexander Adam, Gary Willis, Ilya Feige, Christopher Frye
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Understanding causality should be a core requirement of any attempt to build real impact through AI. Due to the inherent unobservability of counterfactuals, large randomised trials (RCTs) are the standard for causal inference. But large experiments are generically expensive, and randomisation carries its own costs, e.g. when suboptimal decisions are trialed. Recent work has proposed more sample-efficient alternatives to RCTs, but these are not adaptable to the downstream application for which the causal effect is sought. In this work, we develop a task-specific approach to experimental design and derive sampling strategies customised to particular downstream applications. Across a range of important tasks, real-world datasets, and sample sizes, our method outperforms other benchmarks, e.g. requiring an order-of-magnitude less data to match RCT performance on targeted marketing tasks.
A Mathematical Model for Curriculum Learning for Parities
Authors: Elisabetta Cornacchia, Elchanan Mossel
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Curriculum learning (CL)- training using samples that are generated and presented in a meaningful order - was introduced in the machine learning context around a decade ago. While CL has been extensively used and analysed empirically, there has been very little mathematical justification for its advantages. We introduce a CL model for learning the class of k-parities on d bits of a binary string with a neural network trained by stochastic gradient descent (SGD). We show that a wise choice of training examples, involving two or more product distributions, allows to reduce significantly the computational cost of learning this class of functions, compared to learning under the uniform distribution. We conduct experiments to support our analysis. Furthermore, we show that for another class of functions - namely the ‘Hamming mixtures’ - CL strategies involving a bounded number of product distributions are not beneficial.
Learning to Maximize Mutual Information for Dynamic Feature Selection
Authors: Ian Connick Covert, Wei Qiu, Mingyu Lu, Na Yoon Kim, Nathan J White, Su-In Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Feature selection helps reduce data acquisition costs in ML, but the standard approach is to train models with static feature subsets. Here, we consider the dynamic feature selection (DFS) problem where a model sequentially queries features based on the presently available information. DFS is often addressed with reinforcement learning, but we explore a simpler approach of greedily selecting features based on their conditional mutual information. This method is theoretically appealing but requires oracle access to the data distribution, so we develop a learning approach based on amortized optimization. The proposed method is shown to recover the greedy policy when trained to optimality, and it outperforms numerous existing feature selection methods in our experiments, thus validating it as a simple but powerful approach for this problem.
Rethinking Weak Supervision in Helping Contrastive Learning
Authors: Jingyi Cui, Weiran Huang, Yifei Wang, Yisen Wang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Contrastive learning has shown outstanding performances in both supervised and unsupervised learning, and has recently been introduced to solve weakly supervised learning problems such as semi-supervised learning and noisy label learning. Despite the empirical evidence showing that semi-supervised labels improve the representations of contrastive learning, it remains unknown if noisy supervised information can be directly used in training instead of after manual denoising. Therefore, to explore the mechanical differences between semi-supervised and noisy-labeled information in helping contrastive learning, we establish a unified theoretical framework of contrastive learning under weak supervision. Specifically, we investigate the most intuitive paradigm of jointly training supervised and unsupervised contrastive losses. By translating the weakly supervised information into a similarity graph under the framework of spectral clustering based on the posterior probability of weak labels, we establish the downstream classification error bound. We prove that semi-supervised labels improve the downstream error bound whereas noisy labels have limited effects under such a paradigm. Our theoretical findings here provide new insights for the community to rethink the role of weak supervision in helping contrastive learning.
Bayes-optimal Learning of Deep Random Networks of Extensive-width
Authors: Hugo Cui, Florent Krzakala, Lenka Zdeborova
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We consider the problem of learning a target function corresponding to a deep, extensive-width, non-linear neural network with random Gaussian weights. We consider the asymptotic limit where the number of samples, the input dimension and the network width are proportionally large and propose a closed-form expression for the Bayes-optimal test error, for regression and classification tasks. We further compute closed-form expressions for the test errors of ridge regression, kernel and random features regression. We find, in particular, that optimally regularized ridge regression, as well as kernel regression, achieve Bayes-optimal performances, while the logistic loss yields a near-optimal test error for classification. We further show numerically that when the number of samples grows faster than the dimension, ridge and kernel methods become suboptimal, while neural networks achieve test error close to zero from quadratically many samples.