GenAI4ELab/papercli-papers huggingface dataset:
Node Embedding from Neural Hamiltonian Orbits in Graph Neural Networks
Authors: Qiyu Kang; Kai Zhao; Yang Song; Sijie Wang; Wee Peng Tay
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.
Multi-Task Differential Privacy Under Distribution Skew
Authors: Walid Krichene; Prateek Jain; Shuang Song; Mukund Sundararajan; Abhradeep Guha Thakurta; Li Zhang
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We study the problem of multi-task learning under user-level differential privacy, in which n users contribute data to m tasks, each involving a subset of users. One important aspect of the problem, that can significantly impact quality, is the distribution skew among tasks. Tasks that have much fewer data samples than others are more susceptible to the noise added for privacy. It is natural to ask whether algorithms can adapt to this skew to improve the overall utility. We give a systematic analysis of the problem, by studying how to optimally allocate a user's privacy budget among tasks. We propose a generic algorithm, based on an adaptive reweighting of the empirical loss, and show that in the presence of distribution skew, this gives a quantifiable improvement of excess empirical risk. Experimental studies on recommendation problems that exhibit a long tail of small tasks, demonstrate that our methods significantly improve utility, achieving the state of the art on two standard benchmarks.
A/B Testing in Network Data with Covariate-Adaptive Randomization
Authors: Jialu Wang; Ping Li; Feifang Hu
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Users linked together through a network often tend to have similar behaviors. This phenomenon is usually known as network interaction. Users' characteristics, the covariates, are often correlated with their outcomes. Therefore, one should incorporate both the covariates and the network information in a carefully designed randomization to improve the estimation of the average treatment effect (ATE) in network A/B testing. In this paper, we propose a new adaptive procedure to balance both the network and the covariates. We show that the imbalance measures with respect to the covariates and the network are $O_p(1)$. We also demonstrate the relationships between the improved balances and the increased efficiency in terms of the mean square error (MSE). Numerical studies demonstrate the advanced performance of the proposed procedure regarding the greater comparability of the treatment groups and the reduction of MSE for estimating the ATE.
Towards Bridging the Gaps between the Right to Explanation and the Right to be Forgotten
Authors: Satyapriya Krishna; Jiaqi Ma; Himabindu Lakkaraju
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: The Right to Explanation and the Right to be Forgotten are two important principles outlined to regulate algorithmic decision making and data usage in real-world applications. While the right to explanation allows individuals to request an actionable explanation for an algorithmic decision, the right to be forgotten grants them the right to ask for their data to be deleted from all the databases and models of an organization. Intuitively, enforcing the right to be forgotten may trigger model updates which in turn invalidate previously provided explanations, thus violating the right to explanation. In this work, we investigate the technical implications arising due to the interference between the two aforementioned regulatory principles, and propose the first algorithmic framework to resolve the tension between them. To this end, we formulate a novel optimization problem to generate explanations that are robust to model updates due to the removal of training data instances by data deletion requests. We then derive an efficient approximation algorithm to handle the combinatorial complexity of this optimization problem. We theoretically demonstrate that our method generates explanations that are provably robust to worst-case data deletion requests with bounded costs in case of linear models and certain classes of non-linear models. Extensive experimentation with real-world datasets demonstrates the efficacy of the proposed framework.
General Covariance Data Augmentation for Neural PDE Solvers
Authors: Fanaskov Vladimir; Tianchi Yu; Alexander Rudikov; Ivan Oseledets
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: The growing body of research shows how to replace classical partial differential equation (PDE) integrators with neural networks. The popular strategy is to generate the input-output pairs with a PDE solver, train the neural network in the regression setting, and use the trained model as a cheap surrogate for the solver. The bottleneck in this scheme is the number of expensive queries of a PDE solver needed to generate the dataset. To alleviate the problem, we propose a computationally cheap augmentation strategy based on general covariance and simple random coordinate transformations. Our approach relies on the fact that physical laws are independent of the coordinate choice, so the change in the coordinate system preserves the type of a parametric PDE and only changes PDE's data (e.g., initial conditions, diffusion coefficient). For tried neural networks and partial differential equations, proposed augmentation improves test error by 23% on average. The worst observed result is a 17% increase in test error for multilayer perceptron, and the best case is a 80% decrease for dilated residual network.
Deep Anomaly Detection under Labeling Budget Constraints
Authors: Aodong Li; Chen Qiu; Marius Kloft; Padhraic Smyth; Stephan Mandt; Maja Rudolph
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Selecting informative data points for expert feedback can significantly improve the performance of anomaly detection (AD) in various contexts, such as medical diagnostics or fraud detection. In this paper, we determine a set of theoretical conditions under which anomaly scores generalize from labeled queries to unlabeled data. Motivated by these results, we propose a data labeling strategy with optimal data coverage under labeling budget constraints. In addition, we propose a new learning framework for semi-supervised AD. Extensive experiments on image, tabular, and video data sets show that our approach results in state-of-the-art semi-supervised AD performance under labeling budget constraints.
On Kinetic Optimal Probability Paths for Generative Models
Authors: Neta Shaul; Ricky T. Q. Chen; Maximilian Nickel; Matthew Le; Yaron Lipman
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Recent successful generative models are trained by fitting a neural network to an a-priori defined tractable probability density path taking noise to training examples. In this paper we investigate the space of Gaussian probability paths, which includes diffusion paths as an instance, and look for an optimal member in some useful sense. In particular, minimizing the Kinetic Energy (KE) of a path is known to make particles' trajectories simple, hence easier to sample, and empirically improve performance in terms of likelihood of unseen data and sample generation quality. We investigate Kinetic Optimal (KO) Gaussian paths and offer the following observations: (i) We show the KE takes a simplified form on the space of Gaussian paths, where the data is incorporated only through a single, one dimensional scalar function, called the *data separation function*. (ii) We characterize the KO solutions with a one dimensional ODE. (iii) We approximate data-dependent KO paths by approximating the data separation function and minimizing the KE. (iv) We prove that the data separation function converges to $1$ in the general case of arbitrary normalized dataset consisting of $n$ samples in $d$ dimension as $n/\sqrt{d}\rightarrow 0$. A consequence of this result is that the Conditional Optimal Transport (Cond-OT) path becomes *kinetic optimal* as $n/\sqrt{d}\rightarrow 0$. We further support this theory with empirical experiments on ImageNet.
Off-Policy Average Reward Actor-Critic with Deterministic Policy Search
Authors: Naman Saxena; Subhojyoti Khastagir; Shishir N Y; Shalabh Bhatnagar
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: The average reward criterion is relatively less studied as most existing works in the Reinforcement Learning literature consider the discounted reward criterion. There are few recent works that present on-policy average reward actor-critic algorithms, but average reward off-policy actor-critic is relatively less explored. In this work, we present both on-policy and off-policy deterministic policy gradient theorems for the average reward performance criterion. Using these theorems, we also present an Average Reward Off-Policy Deep Deterministic Policy Gradient (ARO-DDPG) Algorithm. We first show asymptotic convergence analysis using the ODE-based method. Subsequently, we provide a finite time analysis of the resulting stochastic approximation scheme with linear function approximator and obtain an $\epsilon$-optimal stationary policy with a sample complexity of $\Omega(\epsilon^{-2.5})$. We compare the average reward performance of our proposed ARO-DDPG algorithm and observe better empirical performance compared to state-of-the-art on-policy average reward actor-critic algorithms over MuJoCo-based environments.
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Authors: Bo Qiang; Yuxuan Song; Minkai Xu; Jingjing Gong; Bowen Gao; Hao Zhou; Wei-Ying Ma; Yanyan Lan
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Generating desirable molecular structures in 3D is a fundamental problem for drug discovery. Despite the considerable progress we have achieved, existing methods usually generate molecules in atom resolution and ignore intrinsic local structures such as rings, which leads to poor quality in generated structures, especially when generating large molecules. Fragment-based molecule generation is a promising strategy, however, it is nontrivial to be adapted for 3D non-autoregressive generations because of the combinational optimization problems. In this paper, we utilize a coarse-to-fine strategy to tackle this problem, in which a Hierarchical Diffusion-based model (i.e. HierDiff) is proposed to preserve the validity of local segments without relying on autoregressive modeling. Specifically, HierDiff first generates coarse-grained molecule geometries via an equivariant diffusion process, where each coarse-grained node reflects a fragment in a molecule. Then the coarse-grained nodes are decoded into fine-grained fragments by a message-passing process and a newly designed iterative refined sampling module. Lastly, the fine-grained fragments are then assembled to derive a complete atomic molecular structure. Extensive experiments demonstrate that HierDiff consistently improves the quality of molecule generation over existing methods.
PASTA: Pessimistic Assortment Optimization
Authors: Juncheng Dong; Weibin Mo; Zhengling Qi; Cong Shi; Ethan X Fang; Vahid Tarokh
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We consider a fundamental class of assortment optimization problems in an offline data-driven setting. The firm does not know the underlying customer choice model but has access to an offline dataset consisting of the historically offered assortment set, customer choice, and revenue. The objective is to use the offline dataset to find an optimal assortment. Due to the combinatorial nature of assortment optimization, the problem of insufficient data coverage is likely to occur in the offline dataset. Therefore, designing a provably efficient offline learning algorithm becomes a significant challenge. To this end, based on the principle of pessimism, we propose a novel algorithm called Pessimistic ASsortment opTimizAtion (PASTA for short), which can correctly identify the optimal assortment by only requiring the offline data to cover the optimal assortment under general settings. In particular, we establish the first regret bound for the offline assortment optimization problem under the celebrated multinomial logit model (MNL). We also propose an efficient computational procedure to solve our pessimistic assortment optimization problem. Our numerical studies demonstrate the superiority of the proposed method over the existing baseline method.
Near-optimal Conservative Exploration in Reinforcement Learning under Episode-wise Constraints
Authors: Donghao Li; Ruiquan Huang; Cong Shen; Jing Yang
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: This paper investigates conservative exploration in reinforcement learning where the performance of the learning agent is guaranteed to be above a certain threshold throughout the learning process. It focuses on the tabular episodic Markov Decision Process (MDP) setting that has finite states and actions. With the knowledge of an existing safe baseline policy, an algorithms termed as StepMix is proposed to balance the exploitation and exploration while ensuring that the conservative constraint is never violated in each episode with high probability. StepMix features a unique design of a mixture policy that adaptively and smoothly interpolates between the baseline policy and the optimistic policy. Theoretical analysis shows that StepMix achieves near-optimal regret order as in the constraint-free setting, indicating that obeying the stringent episode-wise conservative constraint does not compromise the learning performance. Besides, a randomization based EpsMix algorithm is also proposed and shown the achieve the same performance as StepMix. The algorithm design and theoretical analysis are further extended to the setting where the baseline policy is not given a priori but must be learned from an offline dataset, and it is proved that similar conservative guarantee and regret can be achieved if the offline dataset is sufficiently large. Experiment results corroborate the theoretical analysis and demonstrate the effectiveness of the proposed conservative exploration strategies.
Double-Weighting for Covariate Shift Adaptation
Authors: Jose Ignacio Segovia; Santiago Mazuelas; Anqi Liu
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates $x$) of training and testing samples $p_\text{tr}(x)$ and $p_\text{te}(x)$ are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio $p_\text{te}(x)/p_\text{tr}(x)$ to weight training samples (reweighted methods) or using the ratio $p_\text{tr}(x)/p_\text{te}(x)$ to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.
Near-Optimal Algorithms for Private Online Optimization in the Realizable Regime
Authors: Hilal Asi; Vitaly Feldman; Tomer Koren; Kunal Talwar
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We consider online learning problems in the realizable setting, where there is a zero-loss solution, and propose new Differentially Private (DP) algorithms that obtain near-optimal regret bounds. For the problem of online prediction from experts, we design new algorithms that obtain near-optimal regret $O \big( \varepsilon^{-1} \mathsf{poly}(\log{d}) \big)$ where $d$ is the number of experts. This significantly improves over the best existing regret bounds for the DP non-realizable setting which are $O \big( \varepsilon^{-1} \min\big\{d, \sqrt{T\log d}\big\} \big)$. We also develop an adaptive algorithm for the small-loss setting with regret $(L^\star+ \varepsilon^{-1}) \cdot O(\mathsf{poly}(\log{d}))$ where $L^\star$ is the total loss of the best expert. Additionally, we consider DP online convex optimization in the realizable setting and propose an algorithm with near-optimal regret $O \big(\varepsilon^{-1} \mathsf{poly}(d) \big)$, as well as an algorithm for the smooth case with regret $O \big( (\sqrt{Td}/\varepsilon)^{2/3} \big)$, both significantly improving over existing bounds in the non-realizable regime.
Leveraging Proxy of Training Data for Test-Time Adaptation
Authors: Juwon Kang; Nayeong Kim; Donghyeon Kwon; Jungseul Ok; Suha Kwak
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: We consider test-time adaptation (TTA), the task of adapting a trained model to an arbitrary test domain using unlabeled input data on-the-fly during testing. A common practice of TTA is to disregard data used in training due to large memory demand and privacy leakage. However, the training data are the only source of supervision. This motivates us to investigate a proper way of using them while minimizing the side effects. To this end, we propose two lightweight yet informative proxies of the training data and a TTA method fully exploiting them. One of the proxies is composed of a small number of images synthesized (hence, less privacy-sensitive) by data condensation which minimizes their domain-specificity to capture a general underlying structure over a wide spectrum of domains. Then, in TTA, they are translated into labeled test data by stylizing them to match styles of unlabeled test samples. This enables virtually supervised test-time training. The other proxy is inter-class relations of training data, which are transferred to target model during TTA. On four public benchmarks, our method outperforms the state-of-the-art ones at remarkably less computation and memory.
The Monge Gap: A Regularizer to Learn All Transport Maps
Authors: Théo Uscidda; marco cuturi
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Optimal transport (OT) theory has been used in machine learning to study and characterize maps that can push-forward efficiently a probability measure onto another. Recent works have drawn inspiration from Brenier's theorem, which states that when the ground cost is the squared-Euclidean distance, the ``best'' map to morph a continuous measure in $\mathcal{P}(\mathbb{R}^d)$ into another must be the gradient of a convex function. To exploit that result, Makkuva et. al (2020); Korotin et. al (2020) consider maps $T=\nabla f_\theta$, where $f_\theta$ is an input convex neural network (ICNN), as defined by Amos et. al (2017), and fit $\theta$ with SGD using samples. Despite their mathematical elegance, fitting OT maps with ICNNs raises many challenges, due notably to the many constraints imposed on $\theta$; the need to approximate the conjugate of $f_\theta$; or the limitation that they only work for the squared-Euclidean cost. More generally, we question the relevance of using Brenier's result, which only applies to densities, to constrain the architecture of candidate maps fitted on samples. Motivated by these limitations, we propose a radically different approach to estimating OT maps: Given a cost $c$ and a reference measure $\rho$, we introduce a regularizer, the Monge gap $\mathcal{M}^c_{\rho}(T)$ of a map $T$. That gap quantifies how far a map $T$ deviates from the ideal properties we expect from a $c$-OT map. In practice, we drop all architecture requirements for $T$ and simply minimize a distance (e.g., the Sinkhorn divergence) between $T\sharp\mu$ and $\nu$, regularized by $\mathcal{M}^c_\rho(T)$. We study $\mathcal{M}^c_{\rho}$ and show how our simple pipeline significantly outperforms other baselines in practice.
Dirichlet Diffusion Score Model for Biological Sequence Generation
Authors: Pavel Avdeyev; Chenlai Shi; Yuhao Tan; Kseniia Dudnyk; Jian Zhou
Venue: ICML 2023 (ICML 2023 Poster)

Abstract: Designing biological sequences is an important challenge that requires satisfying complex constraints and thus is a natural problem to address with deep generative modeling. Diffusion generative models have achieved considerable success in many applications. Score-based generative stochastic differential equations (SDE) model is a continuous-time diffusion model framework that enjoys many benefits, but the originally proposed SDEs are not naturally designed for modeling discrete data. To develop generative SDE models for discrete data such as biological sequences, here we introduce a diffusion process defined in the probability simplex space with stationary distribution being the Dirichlet distribution. This makes diffusion in continuous space natural for modeling discrete data. We refer to this approach as Dirchlet diffusion score model. We demonstrate that this technique can generate samples that satisfy hard constraints using a Sudoku generation task. This generative model can also solve Sudoku, including hard puzzles, without additional training. Finally, we applied this approach to develop the first human promoter DNA sequence design model and showed that designed sequences share similar properties with natural promoter sequences.
Inferring Relational Potentials in Interacting Systems
Authors: Armand Comas; Yilun Du; Christian Fernandez Lopez; Sandesh Ghimire; Mario Sznaier; Joshua B. Tenenbaum; Octavia Camps
Venue: ICML 2023 (ICML 2023 OralPoster)

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.