GenAI4ELab/papercli-papers huggingface dataset:
$H$-Consistency Bounds for Pairwise Misranking Loss Surrogates
Authors: Anqi Mao; Mehryar Mohri; Yutao Zhong
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We present a detailed study of *$H$-consistency bounds* for score-based ranking. These are upper bounds on the target loss estimation error of a predictor in a hypothesis set $H$, expressed in terms of the surrogate loss estimation error of that predictor. We will show that both in the *general pairwise ranking* scenario and in the *bipartite ranking* scenario, there are no meaningful $H$-consistency bounds for most hypothesis sets used in practice including the family of linear models and that of the neural networks, which satisfy the equicontinuous property with respect to the input. To come up with ranking surrogate losses with theoretical guarantees, we show that a natural solution consists of resorting to a *pairwise abstention loss* in the general pairwise ranking scenario, and similarly, a *bipartite abstention loss* in the bipartite ranking scenario, to abstain from making predictions at some limited cost $c$. For surrogate losses of these abstention loss functions, we give a series of $H$-consistency bounds for both the family of linear functions and that of neural networks with one hidden-layer. Our experimental results illustrate the effectiveness of ranking with abstention.
From Perception to Programs: Regularize, Overparameterize, and Amortize
Authors: Hao Tang; Kevin Ellis
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We develop techniques for synthesizing neurosymbolic programs. Such programs mix discrete symbolic processing with continuous neural computation. We relax this mixed discrete/continuous problem and jointly learn all modules with gradient descent, and also incorporate amortized inference, overparameterization, and a differentiable strategy for penalizing lengthy programs. Collectedly this toolbox improves the stability of gradient-guided program search, and suggests ways of learning both how to parse continuous input into discrete abstractions, and how to process those abstractions via symbolic code.
Learning to Jump: Thinning and Thickening Latent Counts for Generative Modeling
Authors: Tianqi Chen; Mingyuan Zhou
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Learning to denoise has emerged as a prominent paradigm to design state-of-the-art deep generative models for natural images. How to use it to model the distributions of both continuous real-valued data and categorical data has been well studied in recently proposed diffusion models. However, it is found in this paper to have limited ability in modeling some other types of data, such as count and non-negative continuous data, that are often highly sparse, skewed, heavy-tailed, and/or overdispersed. To this end, we propose learning to jump as a general recipe for generative modeling of various types of data. Using a forward count thinning process to construct learning objectives to train a deep neural network, it employs a reverse count thickening process to iteratively refine its generation through that network. We demonstrate when learning to jump is expected to perform comparably to learning to denoise, and when it is expected to perform better. For example, learning to jump is recommended when the training data is non-negative and exhibits strong sparsity, skewness, heavy-tailedness, and/or heterogeneity.
Identifying Interpretable Subspaces in Image Representations
Authors: Neha Kalibhat; Shweta Bhardwaj; C. Bayan Bruss; Hamed Firooz; Maziar Sanjabi; Soheil Feizi
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We propose Automatic Feature Explanation using Contrasting Concepts (FALCON), an interpretability framework to explain features of image representations. For a target feature, FALCON captions its highly activating cropped images using a large captioning dataset (like LAION-400m) and a pre-trained vision-language model like CLIP. Each word among the captions is scored and ranked leading to a small number of shared, human-understandable concepts that closely describe the target feature. FALCON also applies contrastive interpretation using lowly activating (counterfactual) images, to eliminate spurious concepts. Although many existing approaches interpret features independently, we observe in state-of-the-art self-supervised and supervised models, that less than 20% of the representation space can be explained by individual features. We show that features in larger spaces become more interpretable when studied in groups and can be explained with high-order scoring concepts through FALCON. We discuss how extracted concepts can be used to explain and debug failures in downstream tasks. Finally, we present a technique to transfer concepts from one (explainable) representation space to another unseen representation space by learning a simple linear transformation.
Neural Markov Jump Processes
Authors: Patrick Seifner; Ramses J Sanchez
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via either Monte Carlo or expectation-maximization methods. In this work we introduce an alternative, variational inference algorithm for Markov jump processes which relies on neural ordinary differential equations, and is trainable via back-propagation. Our methodology learns neural, continuous-time representations of the observed data, that are used to approximate the initial distribution and time-dependent transition probability rates of the posterior Markov jump process. The time-independent rates of the prior process are in contrast trained akin to generative adversarial networks. We test our approach on synthetic data sampled from ground-truth Markov jump processes, experimental switching ion channel data and molecular dynamics simulations. Source code to reproduce our experiments is available online.
PFGM++: Unlocking the Potential of Physics-Inspired Generative Models
Authors: Yilun Xu; Ziming Liu; Yonglong Tian; Shangyuan Tong; Max Tegmark; Tommi S. Jaakkola
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N+D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D=1 and to diffusion models when D$\to\infty$. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D$\to\infty$) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64$\times$64 datasets/LSUN Churches 256$\times$256, with median Ds. In class-conditional setting, D=2048 yields current state-of-the-art FID of 1.74 on CIFAR-10 without additional training. Furthermore, we demonstrate that models with smaller $D$ exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp
Parallel Neurosymbolic Integration with Concordia
Authors: Jonathan Feldstein; Modestas Jurčius; Efthymia Tsamoura
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Parallel neurosymbolic architectures have been applied effectively in NLP by distilling knowledge from a logic theory into a deep model. However, prior art faces several limitations including supporting restricted forms of logic theories and relying on the assumption of independence between the logic and the deep network. We present Concordia, a framework overcoming the limitations of prior art. Concordia is agnostic both to the deep network and the logic theory offering support for a wide range of probabilistic theories. Our framework can support supervised training of both components and unsupervised training of the neural component. Concordia has been successfully applied to tasks beyond NLP and data classification, improving the accuracy of state-of-the-art on collective activity detection, entity linking and recommendation tasks.
Conditional Tree Matching for Inference-Time Adaptation of Tree Prediction Models
Authors: Harshit Varma; Abhijeet Awasthi; Sunita Sarawagi
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We present CTreeOT, a convergent, differentiable algorithm for matching two trees when each tree is conditioned on some input. Such conditional tree matching is useful for light-weight, few-shot adaptation of tree prediction models without parameter fine-tuning. CTreeOT includes an alignment algorithm that extends the popular Sinkhorn algorithm for matching tree nodes while supporting constraints on tree edges. The algorithm involves alternating between matrix rescaling and message passing updates, and can be efficiently expressed as GPU tensor operations. The second part of CTreeOT is fine-grained relevance-based reweighting of nodes that makes the match scores useful for prediction tasks. We demonstrate the usefulness of CTreeOT for cross-schema adaptation of Text-to-SQL, a popular semantic parsing task. We show that compared to state-of-the-art methods, we achieve significant increase in adaptation accuracy.
Uncertainty Estimation for Molecules: Desiderata and Methods
Authors: Tom Wollschläger; Nicholas Gao; Bertrand Charpentier; Mohamed Amine Ketata; Stephan Günnemann
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise to accelerate computational chemistry applications. Unfortunately, despite low in-distribution (ID) errors, such GNNs might be horribly wrong for out-of-distribution (OOD) samples. Uncertainty estimation (UE) may aid in such situations by communicating the model's certainty about its prediction. Here, we take a closer look at the problem and identify six key desiderata for UE in molecular force fields, three 'physics-informed' and three 'application-focused' ones. To overview the field, we survey existing methods from the field of UE and analyze how they fit to the set desiderata. By our analysis, we conclude that none of the previous works satisfies all criteria. To fill this gap, we propose Localized Neural Kernel (LNK) a Gaussian Process (GP)-based extension to existing GNNs satisfying the desiderata. In our extensive experimental evaluation, we test four different UE with three different backbones across two datasets. In out-of-equilibrium detection, we find LNK yielding up to 2.5 and 2.1 times lower errors in terms of AUC-ROC score than dropout or evidential regression-based methods while maintaining high predictive performance.
Nearly-Optimal Hierarchical Clustering for Well-Clustered Graphs
Authors: Steinar Laenen; Bogdan Adrian Manghiuc; He Sun
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: This paper presents two efficient hierarchical clustering (HC) algorithms with respect to Dasgupta's cost function. For any input graph $G$ with a clear cluster-structure, our designed algorithms run in nearly-linear time in the input size of $G$, and return an $O(1)$-approximate HC tree with respect to Dasgupta's cost function. We compare the performance of our algorithm against the previous state-of-the-art on synthetic and real-world datasets and show that our designed algorithm produces comparable or better HC trees with much lower running time.
Are labels informative in semi-supervised learning? Estimating and leveraging the missing-data mechanism.
Authors: Aude Sportisse; Hugo Schmutz; Olivier HUMBERT; Charles Bouveyron; Pierre-Alexandre Mattei
Venue: ICML 2023 (ICML 2023 OralPoster)

Abstract: Semi-supervised learning is a powerful technique for leveraging unlabeled data to improve machine learning models, but it can be affected by the presence of ``informative" labels, which occur when some classes are more likely to be labeled than others. In the missing data literature, such labels are called missing not at random. In this paper, we propose a novel approach to address this issue by estimating the missing-data mechanism and using inverse propensity weighting to debias any SSL algorithm, including those using data augmentation. We also propose a likelihood ratio test to assess whether or not labels are indeed informative. Finally, we demonstrate the performance of the proposed methods on different datasets, in particular on two medical datasets for which we design pseudo-realistic missing data scenarios.
Posterior Sampling for Deep Reinforcement Learning
Authors: Remo Sasso; Michelangelo Conserva; Paulo Rauber
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Despite remarkable successes, deep reinforcement learning algorithms remain sample inefficient: they require an enormous amount of trial and error to find good policies. Model-based algorithms promise sample efficiency by building an environment model that can be used for planning. Posterior Sampling for Reinforcement Learning is such a model-based algorithm that has attracted significant interest due to its performance in the tabular setting. This paper introduces Posterior Sampling for Deep Reinforcement Learning (PSDRL), the first truly scalable approximation of Posterior Sampling for Reinforcement Learning that retains its model-based essence. PSDRL combines efficient uncertainty quantification over latent state space models with a specially tailored incremental planning algorithm based on value-function approximation. Extensive experiments on the Atari benchmark show that PSDRL significantly outperforms previous state-of-the-art attempts at scaling up posterior sampling while being competitive with a state-of-the-art (model-based) reinforcement learning method, both in sample efficiency and computational efficiency.
Graphically Structured Diffusion Models
Authors: Christian Dietrich Weilbach; William Harvey; Frank Wood
Venue: ICML 2023 (ICML 2023 OralPoster)

Abstract: We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy. Our code can be found at https://github.com/plai-group/gsdm.
Beam Tree Recursive Cells
Authors: Jishnu Ray Chowdhury; Cornelia Caragea
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We propose Beam Tree Recursive Cell (BT-Cell) - a backpropagation-friendly framework to extend Recursive Neural Networks (RvNNs) with beam search for latent structure induction. We further extend this framework by proposing a relaxation of the hard top-$k$ operators in beam search for better propagation of gradient signals. We evaluate our proposed models in different out-of-distribution splits in both synthetic and realistic data. Our experiments show that BT-Cell achieves near-perfect performance on several challenging structure-sensitive synthetic tasks like ListOps and logical inference while maintaining comparable performance in realistic data against other RvNN-based models. Additionally, we identify a previously unknown failure case for neural models in generalization to unseen number of arguments in ListOps. The code is available at: https://github.com/JRC1995/BeamTreeRecursiveCells.
Revisiting Sampling for Combinatorial Optimization
Authors: Haoran Sun; Katayoon Goshvadi; Azade Nova; Dale Schuurmans; Hanjun Dai
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Sampling approaches like Markov chain Monte Carlo were once popular for combinatorial optimization, but the inefficiency of classical methods and the need for problem-specific designs curtailed ongoing development. Recent work has favored data-driven approaches that mitigate the need for hand-craft heuristics, but these are often not usable as out-of-the-box solvers due to dependence on in-distribution training and limited scalability to large instances. In this paper, we revisit the idea of using sampling for combinatorial optimization, motivated by the significant recent advances of gradient-based discrete MCMC and new techniques for parallel neighborhood exploration on accelerators. Remarkably, we find that modern sampling strategies can leverage landscape information to provide general-purpose solvers that require no training and yet are competitive with state of the art combinatorial solvers. In particular, experiments on cover vertex selection, graph partition and routing demonstrate better speed-quality trade-offs over current learning based approaches, and sometimes even superior performance to commercial solvers and specialized algorithms.
Memory-Based Meta-Learning on Non-Stationary Distributions
Authors: Tim Genewein; Gregoire Deletang; Anian Ruoss; Li Kevin Wenliang; Elliot Catt; Vincent Dutordoir; Jordi Grau-Moya; Laurent Orseau; Marcus Hutter; Joel Veness
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Memory-based meta-learning is a technique for approximating Bayes-optimal predictors. Under fairly general conditions, minimizing sequential prediction error, measured by the log loss, leads to implicit meta-learning. The goal of this work is to investigate how far this interpretation can be realized by current sequence prediction models and training regimes. The focus is on piecewise stationary sources with unobserved switching-points, which arguably capture an important characteristic of natural language and action-observation sequences in partially observable environments. We show that various types of memory-based neural models, including Transformers, LSTMs, and RNNs can learn to accurately approximate known Bayes-optimal algorithms and behave as if performing Bayesian inference over the latent switching-points and the latent parameters governing the data distribution within each segment.
Improved Online Learning Algorithms for CTR Prediction in Ad Auctions
Authors: Zhe Feng; Christopher Liaw; Zixin Zhou
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: In this work, we investigate the online learning problem of revenue maximization in ad auctions, where the seller needs to learn the click-through rates (CTRs) of each ad candidate and charge the price of the winner through a pay-per-click manner. We focus on two models of the advertisers' strategic behaviors. First, we assume that the advertiser is completely myopic; i.e. in each round, they aim to maximize their utility only for the current round. In this setting, we develop an online mechanism based on upper-confidence bounds that achieves a tight $O(\sqrt{T})$ regret in the worst-case and negative regret when the values are static across all the auctions and there is a gap between the highest expected value (i.e. value multiplied by their CTR) and second highest expected value ad. Next, we assume that the advertiser is non-myopic and cares about their long term utility. This setting is much more complex since an advertiser is incentivized to influence the mechanism by bidding strategically in earlier rounds. In this setting, we provide an algorithm to achieve negative regret for the static valuation setting (with a positive gap), which is in sharp contrast with the prior work that shows $O(T^{2/3})$ regret when the valuation is generated by adversary.
User-level Private Stochastic Convex Optimization with Optimal Rates
Authors: Raef Bassily; Ziteng Sun
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We study the problem of differentially private (DP) stochastic convex optimization (SCO) under the notion of user-level differential privacy. In this problem, there are $n$ users, each contributing $m>1$ samples to the input dataset of the private SCO algorithm, and the notion of indistinguishability embedded in DP is w.r.t. replacing the entire local dataset of any given user. Under smoothness conditions of the loss, we establish the optimal rates for user-level DP-SCO in both the central and local models of DP. In particular, we show, roughly, that the optimal rate is $\frac{1}{\sqrt{nm}}+\frac{\sqrt{d}}{\varepsilon n \sqrt{m}}$ in the central setting and is $\frac{\sqrt{d}}{\varepsilon \sqrt{nm}}$ in the local setting, where $d$ is the dimensionality of the problem and $\varepsilon$ is the privacy parameter. Our algorithms combine new user-level DP mean estimation techniques with carefully designed first-order stochastic optimization methods. For the central DP setting, our optimal rate improves over the rate attained for the same setting in Levy et al. (2021) by $\sqrt{d}$ factor. One of the main ingredients that enabled such an improvement is a novel application of the generalization properties of DP in the context of multi-pass stochastic gradient methods.
The Value of Out-of-Distribution Data
Authors: Ashwin De Silva; Rahul Ramesh; Carey Priebe; Pratik Chaudhari; Joshua T Vogelstein
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Generalization error always improves with more in-distribution data. However, it is an open question what happens as we add out-of-distribution (OOD) data. Intuitively, if the OOD data is quite different, it seems more data would harm generalization error, though if the OOD data are sufficiently similar, much empirical evidence suggests that OOD data can actually improve generalization error. We show a counter-intuitive phenomenon: the generalization error of a task can be a non-monotonic function of the amount of OOD data. Specifically, we prove that generalization error can improve with small amounts of OOD data, and then get worse than no OOD data with larger amounts. In other words, there is value in training on small amounts of OOD data. We analytically demonstrate these results via Fisher's Linear Discriminant on synthetic datasets, and empirically demonstrate them via deep networks on computer vision benchmarks such as MNIST, CIFAR-10, CINIC-10, PACS and DomainNet. In the idealistic setting where we know which samples are OOD, we show that these non-monotonic trends can be exploited using an appropriately weighted objective of the target and OOD empirical risk. While its practical utility is limited, this does suggest that if we can detect OOD samples, then there may be ways to benefit from them. When we do not know which samples are OOD, we show how a number of go-to strategies such as data-augmentation, hyper-parameter optimization and pre-training are not enough to ensure that the target generalization error does not deteriorate with the number of OOD samples in the dataset.