ICML 2023 Papers

Federated Learning (FL) is a machine learning framework where many clients collaboratively train models while keeping the training data decentralized. Despite recent advances in FL, the uncertainty quantification topic (UQ) remains partially addressed. Among UQ methods, conformal prediction (CP) approaches provides distribution-free guarantees under minimal assumptions. We develop a new federated conformal prediction method based on quantile regression and take into account privacy constraints. This method takes advantage of importance weighting to effectively address the label shift between agents and provides theoretical guarantees for both valid coverage of the prediction sets and differential privacy. Extensive experimental studies demonstrate that this method outperforms current competitors.

Automated decision support systems promise to help human experts solve multiclass classification tasks more efficiently and accurately. However, existing systems typically require experts to understand when to cede agency to the system or when to exercise their own agency. Otherwise, the experts may be better off solving the classification tasks on their own. In this work, we develop an automated decision support system that, by design, does not require experts to understand when to trust the system to improve performance. Rather than providing (single) label predictions and letting experts decide when to trust these predictions, our system provides sets of label predictions constructed using conformal prediction---prediction sets---and forcefully asks experts to predict labels from these sets. By using conformal prediction, our system can precisely trade-off the probability that the true label is not in the prediction set, which determines how frequently our system will mislead the experts, and the size of the prediction set, which determines the difficulty of the classification task the experts need to solve using our system. In addition, we develop an efficient and near-optimal search method to find the conformal predictor under which the experts benefit the most from using our system. Simulation experiments using synthetic and real expert predictions demonstrate that our system may help experts make more accurate predictions and is robust to the accuracy of the classifier the conformal predictor relies on.

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains unresolved. Current methods construct graphs by establishing edges only between nearby nodes, thereby failing to faithfully capture infinite repeating patterns and distant interatomic interactions. In this work, we propose several innovations to overcome these limitations. First, we propose to model physics-principled interatomic potentials directly instead of only using distances as in many existing methods. These potentials include the Coulomb potential, London dispersion potential, and Pauli repulsion potential. Second, we model the complete set of potentials among all atoms, instead of only between nearby atoms as in existing methods. This is enabled by our approximations of infinite potential summations with provable error bounds. We further develop efficient algorithms to compute the approximations. Finally, we propose to incorporate our computations of complete interatomic potentials into message passing neural networks for representation learning. We perform experiments on the JARVIS and Materials Project benchmarks for evaluation. Results show that the use of interatomic potentials and complete interatomic potentials leads to consistent performance improvements with reasonable computational costs. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

In the presence of noisy labels, designing robust loss functions is critical for securing the generalization performance of deep neural networks. Cross Entropy (CE) loss has been shown to be not robust to noisy labels due to its unboundedness. To alleviate this issue, existing works typically design specialized robust losses with the symmetric condition, which usually lead to the underfitting issue. In this paper, our key idea is to induce a loss bound at the logit level, thus universally enhancing the noise robustness of existing losses. Specifically, we propose logit clipping (LogitClip), which clamps the norm of the logit vector to ensure that it is upper bounded by a constant. In this manner, CE loss equipped with our LogitClip method is effectively bounded, mitigating the overfitting to examples with noisy labels. Moreover, we present theoretical analyses to certify the noise-tolerant ability of LogitClip. Extensive experiments show that LogitClip not only significantly improves the noise robustness of CE loss, but also broadly enhances the generalization performance of popular robust losses.

Conformal prediction is a widely used method to quantify the uncertainty of a classifier under the assumption of exchangeability (e.g., IID data). We generalize conformal prediction to the Hidden Markov Model (HMM) framework where the assumption of exchangeability is not valid. The key idea of the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti's Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework in both exchangeable and Markovian settings. In particular, while the lack of exchangeability introduced by Markovian samples constitutes a violation of a crucial assumption for classical conformal prediction, the proposed method views it as an advantage that can be exploited to improve the performance further. Detailed numerical and empirical results that complement the theoretical conclusions are provided to illustrate the practical feasibility of the proposed method.

The state-action occupancy measure of a policy is the expected (discounted or undiscounted) number of times a state-action couple is visited in a trajectory. For decades, RL books have been reporting the occupancy equivalence between Markovian and non-Markovian policies in countable state-action spaces under mild conditions. This equivalence states that the occupancy of any non-Markovian policy can be equivalently obtained by a Markovian policy, i.e. a memoryless probability distribution, conditioned only on its current state. While expected, for technical reasons, the translation of this result to continuous state space has resisted until now. Our main contribution is to fill this gap and to provide a general measure-theoretic treatment of the problem, permitting, in particular, its extension to continuous MDPs. Furthermore, we show that when the occupancy is infinite, we may encounter some non-trivial cases where the result does not hold anymore.

In this paper, we study the problem of inference in high-order structured prediction tasks. In the context of Markov random fields, the goal of a high-order inference task is to maximize a score function on the space of labels, and the score function can be decomposed into sum of unary and high-order potentials. We apply a generative model approach to study the problem of high-order inference, and provide a two-stage convex optimization algorithm for exact label recovery. We also provide a new class of hypergraph structural properties related to hyperedge expansion that drives the success in general high-order inference problems. Finally, we connect the performance of our algorithm and the hyperedge expansion property using a novel hypergraph Cheeger-type inequality.

Graph Neural Networks (GNNs) have shown exceptional performance in the task of link prediction. Despite their effectiveness, the high latency brought by non-trivial neighborhood data dependency limits GNNs in practical deployments. Conversely, the known efficient MLPs are much less effective than GNNs due to the lack of relational knowledge. In this work, to combine the advantages of GNNs and MLPs, we start with exploring direct knowledge distillation (KD) methods for link prediction, i.e., predicted logit-based matching and node representation-based matching. Upon observing direct KD analogs do not perform well for link prediction, we propose a relational KD framework, Linkless Link Prediction (LLP), to distill knowledge for link prediction with MLPs. Unlike simple KD methods that match independent link logits or node representations, LLP distills relational knowledge that is centered around each (anchor) node to the student MLP. Specifically, we propose rank-based matching and distribution-based matching strategies that complement each other. Extensive experiments demonstrate that LLP boosts the link prediction performance of MLPs with significant margins and even outperforms the teacher GNNs on 7 out of 8 benchmarks. LLP also achieves a 70.68x speedup in link prediction inference compared to GNNs on the large-scale OGB dataset.

We study the design of loss functions for click-through rates (CTR) to optimize (social) welfare in advertising auctions. Existing works either only focus on CTR predictions without consideration of business objectives (e.g., welfare) in auctions or assume that the distribution over the participants' expected cost-per-impression (eCPM) is known a priori, then use various additional assumptions on the parametric form of the distribution to derive loss functions for predicting CTRs. In this work, we bring back the welfare objectives of ad auctions into CTR predictions and propose a novel weighted rankloss to train the CTR model. Compared to existing literature, our approach provides a provable guarantee on welfare but without assumptions on the eCPMs' distribution while also avoiding the intractability of naively applying existing learning-to-rank methods. Further, we propose a theoretically justifiable technique for calibrating the losses using labels generated from a teacher network, only assuming that the teacher network has bounded $\ell_2$ generalization error. Finally, we demonstrate the advantages of the proposed loss on synthetic and real-world data.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.