ICML 2024 论文列表

Dose-response curves characterize the relationship between the concentration of drugs and their inhibitory effect on the growth of specific types of cells. The predominant Hill-equation model of an ideal enzymatic inhibition unduly simplifies the biochemical reality of many drugs; and for these drugs the widely-used drug performance indicator of the half-inhibitory concentration $IC_{50}$ can lead to poor therapeutic recommendations and poor selections of promising drug candidates. We develop a neural model that uses an embedding of the interaction between drug molecules and the tissue transcriptome to estimate the entire dose-response curve rather than a scalar aggregate. We find that, compared to the prior state of the art, this model excels at interpolating and extrapolating the inhibitory effect of untried concentrations. Unlike prevalent parametric models, it it able to accurately predict dose-response curves of drugs on previously unseen tumor tissues as well as of previously untested drug molecules on established tumor cell lines.

Estimating the ratio of two probability densities from finitely many samples, is a central task in machine learning and statistics. In this work, we show that a large class of kernel methods for density ratio estimation suffers from error saturation, which prevents algorithms from achieving fast error convergence rates on highly regular learning problems. To resolve saturation, we introduce iterated regularization in density ratio estimation to achieve fast error rates. Our methods outperform its non-iteratively regularized versions on benchmarks for density ratio estimation as well as on large-scale evaluations for importance-weighted ensembling of deep unsupervised domain adaptation models.

The analysis of scientific data and complex multivariate systems requires information quantities that capture relationships among multiple random variables. Recently, new information-theoretic measures have been developed to overcome the shortcomings of classical ones, such as mutual information, that are restricted to considering pairwise interactions. Among them, the concept of information synergy and redundancy is crucial for understanding the high-order dependencies between variables. One of the most prominent and versatile measures based on this concept is *O-information*, which provides a clear and scalable way to quantify the synergy-redundancy balance in multivariate systems. However, its practical application is limited to simplified cases. In this work, we introduce **S$\Omega$I**, which allows to compute *O-information* without restrictive assumptions about the system while leveraging a unique model. Our experiments validate our approach on synthetic data, and demonstrate the effectiveness of **S$\Omega$I** in the context of a real-world use case.

One major challenge in weakly supervised learning is learning from inexact supervision, ranging from partial labels (PLs) with *redundant* information to the extreme of unlabeled data with *insufficient* information. While recent work has made significant strides in specific inexact supervision contexts, supervision forms typically *coexist* in complex combinations. This is exemplified in *semi-supervised partial label learning*, where PLs act as the exclusive supervision in a semi-supervised setting. Current strategies addressing combined inexact scenarios are usually composite, which can lead to incremental solutions that essentially replicate existing methods. In this paper, we propose a novel approach to *uniformly* tackle both label redundancy and insufficiency, derived from a mutual information-based perspective. We design a label channel that facilitates dynamic label exchange within the candidate label sets, which identifies potential true labels and filters out likely incorrect ones, thereby minimizing error accumulation. Experimental results demonstrate the superiority of our method over existing state-of-the-art PL and semi-supervised learning approaches by directly integrating them. Furthermore, our extended experiments on partial-complementary label learning underscore the flexibility of our uniform treatment in managing diverse supervision scenarios.

An important challenge in the field of interpretable machine learning is to ensure that deep neural networks (DNNs) use the correct or desirable input features in performing their tasks. Concept-removal methods aim to do this by eliminating concepts that are spuriously correlated with the main task from the neural network representation of the data. However, existing methods tend to be overzealous by inadvertently removing part of the correct or desirable features as well, leading to wrong interpretations and hurting model performance. We propose an iterative algorithm that separates spurious from main-task concepts by jointly estimating two low-dimensional orthogonal subspaces of the neural network representation. By evaluating the algorithm on benchmark datasets from computer vision (Waterbirds, CelebA) and natural language processing (MultiNLI), we show it outperforms existing concept-removal methods in terms of identifying the main-task and spurious concepts, and removing only the latter.

This study designs an adaptive experiment for efficiently estimating *average treatment effects* (ATEs). In each round of our adaptive experiment, an experimenter sequentially samples an experimental unit, assigns a treatment, and observes the corresponding outcome immediately. At the end of the experiment, the experimenter estimates an ATE using the gathered samples. The objective is to estimate the ATE with a smaller asymptotic variance. Existing studies have designed experiments that adaptively optimize the propensity score (treatment-assignment probability). As a generalization of such an approach, we propose optimizing the covariate density as well as the propensity score. First, we derive the efficient covariate density and propensity score that minimize the semiparametric efficiency bound and find that optimizing both covariate density and propensity score minimizes the semiparametric efficiency bound more effectively than optimizing only the propensity score. Next, we design an adaptive experiment using the efficient covariate density and propensity score sequentially estimated during the experiment. Lastly, we propose an ATE estimator whose asymptotic variance aligns with the minimized semiparametric efficiency bound.

Evidential deep learning (EDL) has shown remarkable success in uncertainty estimation. However, there is still room for improvement, particularly in out-of-distribution (OOD) detection and classification tasks. The limited OOD detection performance of EDL arises from its inability to reflect the distance between the testing example and training data when quantifying uncertainty, while its limited classification performance stems from its parameterization of the concentration parameters. To address these limitations, we propose a novel method called *Density Aware Evidential Deep Learning (DAEDL)*. DAEDL integrates the feature space density of the testing example with the output of EDL during the prediction stage, while using a novel parameterization that resolves the issues in the conventional parameterization. We prove that DAEDL enjoys a number of favorable theoretical properties. DAEDL demonstrates state-of-the-art performance across diverse downstream tasks related to uncertainty estimation and classification.

We propose Deep Longitudinal Targeted Minimum Loss-based Estimation (Deep LTMLE), a novel approach to estimate the counterfactual mean of outcome under dynamic treatment policies in longitudinal problem settings. Our approach utilizes a transformer architecture with heterogeneous type embedding trained using temporal-difference learning. After obtaining an initial estimate using the transformer, following the targeted minimum loss-based likelihood estimation (TMLE) framework, we statistically corrected for the bias commonly associated with machine learning algorithms. Furthermore, our method also facilitates statistical inference by enabling the provision of 95% confidence intervals grounded in asymptotic statistical theory. Simulation results demonstrate our method's superior performance over existing approaches, particularly in complex, long time-horizon scenarios. It remains effective in small-sample, short-duration contexts, matching the performance of asymptotically efficient estimators. To demonstrate our method in practice, we applied our method to estimate counterfactual mean outcomes for standard versus intensive blood pressure management strategies in a real-world cardiovascular epidemiology cohort study.

We study the generic identifiability of causal effects in linear non-Gaussian acyclic models (LiNGAM) with latent variables. We consider the problem in two main settings: When the causal graph is known a priori, and when it is unknown. In both settings, we provide a complete graphical characterization of the identifiable direct or total causal effects among observed variables. Moreover, we propose efficient algorithms to certify the graphical conditions. Finally, we propose an adaptation of the reconstruction independent component analysis (RICA) algorithm that estimates the causal effects from the observational data given the causal graph. Experimental results show the effectiveness of the proposed method in estimating the causal effects.

A key aspect of Safe Reinforcement Learning (Safe RL) involves estimating the constraint condition for the next policy, which is crucial for guiding the optimization of safe policy updates. However, the existing *Advantage-based Estimation* (ABE) method relies on the infinite-horizon discounted advantage function. This dependence leads to catastrophic errors in finite-horizon scenarios with non-discounted constraints, resulting in safety-violation updates. In response, we propose the first estimation method for finite-horizon non-discounted constraints in deep Safe RL, termed *Gradient-based Estimation* (GBE), which relies on the analytic gradient derived along trajectories. Our theoretical and empirical analyses demonstrate that GBE can effectively estimate constraint changes over a finite horizon. Constructing a surrogate optimization problem with GBE, we developed a novel Safe RL algorithm called *Constrained Gradient-based Policy Optimization* (CGPO). CGPO identifies feasible optimal policies by iteratively resolving sub-problems within trust regions. Our empirical results reveal that CGPO, unlike baseline algorithms, successfully estimates the constraint functions of subsequent policies, thereby ensuring the efficiency and feasibility of each update.

Regulators and academics are increasingly interested in the causal effect that algorithmic actions of a digital platform have on user consumption. In pursuit of estimating this effect from observational data, we identify a set of assumptions that permit causal identifiability without assuming randomized platform actions. Our results are applicable to platforms that rely on machine-learning-powered predictions and leverage knowledge from historical data. The key novelty of our approach is to explicitly model the dynamics of consumption over time, exploiting the repeated interaction of digital platforms with their participants to prove our identifiability results. By viewing the platform as a controller acting on a dynamical system, we can show that exogenous variation in consumption and appropriately responsive algorithmic control actions are sufficient for identifying the causal effect of interest. We complement our claims with an analysis of ready-to-use finite sample estimators and empirical investigations. More broadly, our results deriving identifiability conditions tailored to digital platform settings illustrate a fruitful interplay of control theory and causal inference.

Mixture of experts (MoE) model is a statistical machine learning design that aggregates multiple expert networks using a softmax gating function in order to form a more intricate and expressive model. Despite being commonly used in several applications owing to their scalability, the mathematical and statistical properties of MoE models are complex and difficult to analyze. As a result, previous theoretical works have primarily focused on probabilistic MoE models by imposing the impractical assumption that the data are generated from a Gaussian MoE model. In this work, we investigate the performance of the least squares estimators (LSE) under a deterministic MoE model where the data are sampled according to a regression model, a setting that has remained largely unexplored. We establish a condition called strong identifiability to characterize the convergence behavior of various types of expert functions. We demonstrate that the rates for estimating strongly identifiable experts, namely the widely used feed forward networks with activation functions $\mathrm{sigmoid}(\cdot)$ and $\tanh(\cdot)$, are substantially faster than those of polynomial experts, which we show to exhibit a surprising slow estimation rate. Our findings have important practical implications for expert selection.

Designing faithful yet accurate AI models is challenging, particularly in the field of individual treatment effect estimation (ITE). ITE prediction models deployed in critical settings such as healthcare should ideally be (i) accurate, and (ii) provide faithful explanations. However, current solutions are inadequate: state-of-the-art black-box models do not supply explanations, post-hoc explainers for black-box models lack faithfulness guarantees, and self-interpretable models greatly compromise accuracy. To address these issues, we propose DISCRET, a self-interpretable ITE framework that synthesizes faithful, rule-based explanations for each sample. A key insight behind DISCRET is that explanations can serve dually as *database queries* to identify similar subgroups of samples. We provide a novel RL algorithm to efficiently synthesize these explanations from a large search space. We evaluate DISCRET on diverse tasks involving tabular, image, and text data. DISCRET outperforms the best self-interpretable models and has accuracy comparable to the best black-box models while providing faithful explanations. DISCRET is available at https://github.com/wuyinjun-1993/DISCRET-ICML2024.

An effective approach for learning both safety constraints and control policies is Inverse Constrained Reinforcement Learning (ICRL). Previous ICRL algorithms commonly employ an online learning framework that permits unlimited sampling from an interactive environment. This setting, however, is infeasible in many realistic applications where data collection is dangerous and expensive. To address this challenge, we propose Inverse Constrained Superior Distribution Correction Estimation (ICSDICE) as an offline ICRL solver. ICSDICE extracts feasible constraints from superior distributions, thereby highlighting policies with expert-exceeding rewards maximization ability. To estimate these distributions, ICSDICE solves a regularized dual optimization problem for safe control by exploiting the observed reward signals and expert preferences. Striving for transferable constraints and unbiased estimations, ICSDICE actively encourages sparsity and incorporates a discounting effect within the learned and observed distributions. Empirical studies show that ICSDICE outperforms other baselines by accurately recovering the constraints and adapting to high-dimensional environments. The code is available at https://github.com/quangr/ICSDICE.

We introduce Sequential Neural Posterior Score Estimation (SNPSE), a score-based method for Bayesian inference in simulator-based models. Our method, inspired by the remarkable success of score-based methods in generative modelling, leverages conditional score-based diffusion models to generate samples from the posterior distribution of interest. The model is trained using an objective function which directly estimates the score of the posterior. We embed the model into a sequential training procedure, which guides simulations using the current approximation of the posterior at the observation of interest, thereby reducing the simulation cost. We also introduce several alternative sequential approaches, and discuss their relative merits. We then validate our method, as well as its amortised, non-sequential, variant on several numerical examples, demonstrating comparable or superior performance to existing state-of-the-art methods such as Sequential Neural Posterior Estimation (SNPE).

Vision Transformer (ViT) architectures represent images as collections of high-dimensional vectorized tokens, each corresponding to a rectangular non-overlapping patch. This representation trades spatial granularity for embedding dimensionality, and results in semantically rich but spatially coarsely quantized feature maps. In order to retrieve spatial details beneficial to fine-grained inference tasks we propose a training-free method inspired by "stochastic resonance." Specifically, we perform sub-token spatial transformations to the input data, and aggregate the resulting ViT features after applying the inverse transformation. The resulting "Stochastic Resonance Transformer" (SRT) retains the rich semantic information of the original representation, but grounds it on a finer-scale spatial domain, partly mitigating the coarse effect of spatial tokenization. SRT is applicable across any layer of any ViT architecture, consistently boosting performance on several tasks including segmentation, classification, depth estimation, and others by up to 14.9% without the need for any fine-tuning. Code: https://github.com/donglao/srt.

Causal effect estimation under networked interference is an important but challenging problem. Available parametric methods are limited in their model space, while previous semiparametric methods, e.g., leveraging neural networks to fit only one single nuisance function, may still encounter misspecification problems under networked interference without appropriate assumptions on the data generation process. To mitigate bias stemming from misspecification, we propose a novel doubly robust causal effect estimator under networked interference, by adapting the targeted learning technique to the training of neural networks. Specifically, we generalize the targeted learning technique into the networked interference setting and establish the condition under which an estimator achieves double robustness. Based on the condition, we devise an end-to-end causal effect estimator by transforming the identified theoretical condition into a targeted loss. Moreover, we provide a theoretical analysis of our designed estimator, revealing a faster convergence rate compared to a single nuisance model. Extensive experimental results on two real-world networks with semisynthetic data demonstrate the effectiveness of our proposed estimators.

Causal inference on networks faces challenges posed in part by violations of standard identification assumptions due to dependencies between treatment units. Although graph geometry fundamentally influences such dependencies, the potential of geometric tools for causal inference on networked treatment units is yet to be unlocked. Moreover, despite significant progress utilizing graph neural networks (GNNs) for causal inference on networks, methods for evaluating their achievable reliability without ground truth are lacking. In this work we establish for the first time a theoretical link between network geometry, the graph Ricci curvature in particular, and causal inference, formalizing the intrinsic challenges that negative curvature poses to estimating causal parameters. The Ricci curvature can then be used to assess the reliability of causal estimates in structured data, as we empirically demonstrate. Informed by this finding, we propose a method using the geometric Ricci flow to reduce causal effect estimation error in networked data, showcasing how this newfound connection between graph geometry and causal inference could improve GNN-based causal inference. Bridging graph geometry and causal inference, this paper opens the door to geometric techniques for improving causal estimation on networks.

The Sliced-Wasserstein (SW) distance between probability measures is defined as the average of the Wasserstein distances resulting for the associated one-dimensional projections. As a consequence, the SW distance can be written as an integral with respect to the uniform measure on the sphere and the Monte Carlo framework can be employed for calculating the SW distance. Spherical harmonics are polynomials on the sphere that form an orthonormal basis of the set of square-integrable functions on the sphere. Putting these two facts together, a new Monte Carlo method, hereby referred to as Spherical Harmonics Control Variates (SHCV), is proposed for approximating the SW distance using spherical harmonics as control variates. The resulting approach is shown to have good theoretical properties, e.g., a no-error property for Gaussian measures under a certain form of linear dependency between the variables. Moreover, an improved rate of convergence, compared to Monte Carlo, is established for general measures. The convergence analysis relies on the Lipschitz property associated to the SW integrand. Several numerical experiments demonstrate the superior performance of SHCV against state-of-the-art methods for SW distance computation.