Explaining the decisions made by Graph Neural Networks (GNNs) is vital for establishing trust and ensuring fairness in critical applications such as medicine and science. The prevalence of hierarchical structure in real-world graphs/networks raises an important question on GNN interpretability: "On each level of the graph structure, which specific fraction imposes the highest influence over the prediction?" Currently, the prevailing two categories of methods are incapable of achieving multi-level GNN explanation due to their flat or motif-centric nature. In this work, we formulate the problem of learning multi-level explanations out of GNN models and introduce a stratified explainer module, namely STFExplainer, that utilizes the concept of sufficient expansion to generate explanations on each stratum. Specifically, we learn a higher-level subgraph generator by leveraging both hierarchical structure and GNN-encoded input features. Experiment results on both synthetic and real-world datasets demonstrate the superiority of our stratified explainer on standard interpretability tasks and metrics such as fidelity and explanation recall, with an average improvement of 11% and 8% over the best alternative on each data type. The case study on material domains also confirms the value of our approach through detected multi-level graph patterns accurately reconstructing the knowledge-based ground truth.
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Federated Learning (FL) heavily depends on label quality for its performance. However, the label distribution among individual clients is always both noisy and heterogeneous. The high loss incurred by client-specific samples in heterogeneous label noise poses challenges for distinguishing between client-specific and noisy label samples, impacting the effectiveness of existing label noise learning approaches. To tackle this issue, we propose FedFixer, where the personalized model is introduced to cooperate with the global model to effectively select clean client-specific samples. In the dual models, updating the personalized model solely at a local level can lead to overfitting on noisy data due to limited samples, consequently affecting both the local and global models’ performance. To mitigate overfitting, we address this concern from two perspectives. Firstly, we employ a confidence regularizer to alleviate the impact of unconfident predictions caused by label noise. Secondly, a distance regularizer is implemented to constrain the disparity between the personalized and global models. We validate the effectiveness of FedFixer through extensive experiments on benchmark datasets. The results demonstrate that FedFixer can perform well in filtering noisy label samples on different clients, especially in highly heterogeneous label noise scenarios.
Generating music with emotion is an important task in automatic music generation, in which emotion is evoked through a variety of musical elements (such as pitch and duration) that change over time and collaborate with each other. However, prior research on deep learning-based emotional music generation has rarely explored the contribution of different musical elements to emotions, let alone the deliberate manipulation of these elements to alter the emotion of music, which is not conducive to fine-grained element-level control over emotions. To address this gap, we present a novel approach employing musical element-based regularization in the latent space to disentangle distinct elements, investigate their roles in distinguishing emotions, and further manipulate elements to alter musical emotions. Specifically, we propose a novel VQ-VAE-based model named MusER. MusER incorporates a regularization loss to enforce the correspondence between the musical element sequences and the specific dimensions of latent variable sequences, providing a new solution for disentangling discrete sequences. Taking advantage of the disentangled latent vectors, a two-level decoding strategy that includes multiple decoders attending to latent vectors with different semantics is devised to better predict the elements. By visualizing latent space, we conclude that MusER yields a disentangled and interpretable latent space and gain insights into the contribution of distinct elements to the emotional dimensions (i.e., arousal and valence). Experimental results demonstrate that MusER outperforms the state-of-the-art models for generating emotional music in both objective and subjective evaluation. Besides, we rearrange music through element transfer and attempt to alter the emotion of music by transferring emotion-distinguishable elements.
Graph contrastive learning is a general learning paradigm excelling at capturing invariant information from diverse perturbations in graphs. Recent works focus on exploring the structural rationale from graphs, thereby increasing the discriminability of the invariant information. However, such methods may incur in the mis-learning of graph models towards the interpretability of graphs, and thus the learned noisy and task-agnostic information interferes with the prediction of graphs. To this end, with the purpose of exploring the intrinsic rationale of graphs, we accordingly propose to capture the dimensional rationale from graphs, which has not received sufficient attention in the literature. The conducted exploratory experiments attest to the feasibility of the aforementioned roadmap. To elucidate the innate mechanism behind the performance improvement arising from the dimensional rationale, we rethink the dimensional rationale in graph contrastive learning from a causal perspective and further formalize the causality among the variables in the pre-training stage to build the corresponding structural causal model. On the basis of the understanding of the structural causal model, we propose the dimensional rationale-aware graph contrastive learning approach, which introduces a learnable dimensional rationale acquiring network and a redundancy reduction constraint. The learnable dimensional rationale acquiring network is updated by leveraging a bi-level meta-learning technique, and the redundancy reduction constraint disentangles the redundant features through a decorrelation process during learning. Empirically, compared with state-of-the-art methods, our method can yield significant performance boosts on various benchmarks with respect to discriminability and transferability. The code implementation of our method is available at https://github.com/ByronJi/DRGCL.
This paper addresses the problem of Neural Network (NN) based adaptive stability certification in a dynamical system. The state-of-the-art methods, such as Neural Lyapunov Functions (NLFs), use NN-based formulations to assess the stability of a non-linear dynamical system and compute a Region of Attraction (ROA) in the state space. However, under parametric uncertainty, if the values of system parameters vary over time, the NLF methods fail to adapt to such changes and may lead to conservative stability assessment performance. We circumvent this issue by integrating Model Agnostic Meta-learning (MAML) with NLFs and propose meta-NLFs. In this process, we train a meta-function that adapts to any parametric shifts and updates into an NLF for the system with new test-time parameter values. We demonstrate the stability assessment performance of meta-NLFs on some standard benchmark autonomous dynamical systems.
One key assumption in machine learning literature is that the testing and training data come from the same distribution, which is often violated in practice. The anchors that allow generalizations to take place are causal, and provenient in terms of the stability and modularity of the mechanisms underlying the system of variables. Building on the theory of causal transportability, we define the notion of ``transportable representations", and show that these representations are suitable candidates for the domain generalization task. Specifically, considering that the graphical assumptions about the underlying system are provided, the transportable representations can be characterized accordingly, and the distribution of label conditioned on the representation can be computed in terms of the source distributions. Finally, we relax the assumption of having access to the underlying graph by proving a graphical-invariance duality theorem, which delineates certain probabilistic invariances present in the source data as a sound and complete criterion for generalizable classification. Our findings provide a unifying theoretical basis for several existing approaches to the domain generalization problem.
Coresets for k-means and k-median problems yield a small summary of the data, which preserves the clustering cost with respect to any set of k centers. Recently coresets have also been constructed for constrained k-means and k-median problems. However, the notion of coresets has the drawback that (i) they can only be applied in settings where the input points are allowed to have weights, and (ii) in general metric spaces, the size of the coresets can depend logarithmically on the number of points. The notion of weak coresets, which has less stringent requirements than coresets, has been studied in the context of classical k-means and k-median problems. A weak coreset is a pair (J,S) of subsets of points, where S acts as a summary of the point set and J as a set of potential centers. This pair satisfies the properties that (i) S is a good summary of the data as long as the k centers are chosen from J only, and (ii) there is a good choice of k centers in J with a cost close to the optimal cost. We develop this framework, which we call universal weak coresets, for constrained clustering settings. In conjunction with recent coreset constructions for constrained settings, our designs give greater data compression, are conceptually simpler, and apply to a wide range of constrained k-median and k-means problems.
Slow concept drift is a ubiquitous, yet under-studied problem in practical machine learning systems. In such settings, although recent data is more indicative of future data, naively prioritizing recent instances runs the risk of losing valuable information from the past. We propose an optimization-driven approach towards balancing instance importance over large training windows. First, we model instance relevance using a mixture of multiple timescales of decay, allowing us to capture rich temporal trends. Second, we learn an auxiliary scorer model that recovers the appropriate mixture of timescales as a function of the instance itself. Finally, we propose a nested optimization objective for learning the scorer, by which it maximizes forward transfer for the learned model. Experiments on a large real-world dataset of 39M photos over a 9 year period show upto 15% relative gains in accuracy compared to other robust learning baselines. We replicate our gains on two collections of real-world datasets for non-stationary learning, and extend our work to continual learning settings where, too, we beat SOTA methods by large margins.
GO-DICE: Goal-Conditioned Option-Aware Offline Imitation Learning via Stationary Distribution Correction Estimation
PDF ↗Offline imitation learning (IL) refers to learning expert behavior solely from demonstrations, without any additional interaction with the environment. Despite significant advances in offline IL, existing techniques find it challenging to learn policies for long-horizon tasks and require significant re-training when task specifications change. Towards addressing these limitations, we present GO-DICE an offline IL technique for goal-conditioned long-horizon sequential tasks. GO-DICE discerns a hierarchy of sub-tasks from demonstrations and uses these to learn separate policies for sub-task transitions and action execution, respectively; this hierarchical policy learning facilitates long-horizon reasoning.Inspired by the expansive DICE-family of techniques, policy learning at both the levels transpires within the space of stationary distributions. Further, both policies are learnt with goal conditioning to minimize need for retraining when task goals change. Experimental results substantiate that GO-DICE outperforms recent baselines, as evidenced by a marked improvement in the completion rate of increasingly challenging pick-and-place Mujoco robotic tasks. GO-DICE is also capable of leveraging imperfect demonstration and partial task segmentation when available, both of which boost task performance relative to learning from expert demonstrations alone.
Unified Framework for Diffusion Generative Models in SO(3): Applications in Computer Vision and Astrophysics
PDF ↗Diffusion-based generative models represent the current state-of-the-art for image generation. However, standard diffusion models are based on Euclidean geometry and do not translate directly to manifold-valued data. In this work, we develop extensions of both score-based generative models (SGMs) and Denoising Diffusion Probabilistic Models (DDPMs) to the Lie group of 3D rotations, SO(3). SO(3) is of particular interest in many disciplines such as robotics, biochemistry and astronomy/cosmology science. Contrary to more general Riemannian manifolds, SO(3) admits a tractable solution to heat diffusion, and allows us to implement efficient training of diffusion models. We apply both SO(3) DDPMs and SGMs to synthetic densities on SO(3) and demonstrate state-of-the-art results. Additionally, we demonstrate the practicality of our model on pose estimation tasks and in predicting correlated galaxy orientations for astrophysics/cosmology.
In the quest for Explainable Artificial Intelligence (XAI) one of the questions that frequently arises given a decision made by an AI system is, ``why was the decision made in this way?'' Formal approaches to explainability build a formal model of the AI system and use this to reason about the properties of the system. Given a set of feature values for an instance to be explained, and a resulting decision, a formal abductive explanation is a set of features, such that if they take the given value will always lead to the same decision. This explanation is useful, it shows that only some features were used in making the final decision. But it is narrow, it only shows that if the selected features take their given values the decision is unchanged. It is possible that some features may change values and still lead to the same decision. In this paper we formally define inflated explanations which is a set of features, and for each feature a set of values (always including the value of the instance being explained), such that the decision will remain unchanged, for any of the values allowed for any of the features in the (inflated) abductive explanation. Inflated formal explanations are more informative than common abductive explanations since e.g. they allow us to see if the exact value of a feature is important, or it could be any nearby value. Overall they allow us to better understand the role of each feature in the decision. We show that we can compute inflated explanations for not that much greater cost than abductive explanations, and that we can extend duality results for abductive explanations also to inflated explanations.
Personalization in machine learning (ML) tailors models' decisions to the individual characteristics of users. While this approach has seen success in areas like recommender systems, its expansion into high-stakes fields such as healthcare and autonomous driving is hindered by the extensive regulatory approval processes involved. To address this challenge, we propose a novel framework termed represented Markov Decision Processes (r-MDPs) that is designed to balance the need for personalization with the regulatory constraints. In an r-MDP, we cater to a diverse user population, each with unique preferences, through interaction with a small set of representative policies. Our objective is twofold: efficiently match each user to an appropriate representative policy and simultaneously optimize these policies to maximize overall social welfare. We develop two deep reinforcement learning algorithms that efficiently solve r-MDPs. These algorithms draw inspiration from the principles of classic K-means clustering and are underpinned by robust theoretical foundations. Our empirical investigations, conducted across a variety of simulated environments, showcase the algorithms' ability to facilitate meaningful personalization even under constrained policy budgets. Furthermore, they demonstrate scalability, efficiently adapting to larger policy budgets.
The paper presents Taylor Map Polynomial Neural Network (TMPNN), a novel form of very high-order polynomial regression, in which the same coefficients for a lower-to-moderate-order polynomial regression are iteratively reapplied so as to achieve a higher-order model without the number of coefficients to be fit exploding in the usual curse-of-dimensionality way. This method naturally implements multi-target regression and can capture internal relationships between targets. We also introduce an approach for model interpretation in the form of systems of differential equations. By benchmarking on Feynman regression, UCI, Friedman-1, and real-life industrial datasets, we demonstrate that the proposed method performs comparably to the state-of-the-art regression methods and outperforms them on specific tasks.
Ensuring fairness in machine learning (ML) is crucial, particularly in applications that impact diverse populations. The majority of existing works heavily rely on the availability of protected features like race and gender. However, practical challenges such as privacy concerns and regulatory restrictions often prohibit the use of this data, limiting the scope of traditional fairness research. To address this, we introduce a Shared Latent Space-based Debiasing (SLSD) method that transforms data from both the target domain, which lacks protected features, and a separate source domain, which contains these features, into correlated latent representations. This allows for joint training of a cross-domain protected group estimator on the representations. We then debias the downstream ML model with an adversarial learning technique that leverages the group estimator. We also present a relaxed variant of SLSD, the R-SLSD, that occasionally accesses a small subset of protected features from the target domain during its training phase. Our extensive experiments on benchmark datasets demonstrate that our methods consistently outperform existing state-of-the-art models in standard group fairness metrics.
New Classes of the Greedy-Applicable Arm Feature Distributions in the Sparse Linear Bandit Problem
PDF ↗We consider the sparse contextual bandit problem where arm feature affects reward through the inner product of sparse parameters. Recent studies have developed sparsity-agnostic algorithms based on the greedy arm selection policy. However, the analysis of these algorithms requires strong assumptions on the arm feature distribution to ensure that the greedily selected samples are sufficiently diverse; One of the most common assumptions, relaxed symmetry, imposes approximate origin-symmetry on the distribution, which cannot allow distributions that has origin-asymmetric support. In this paper, we show that the greedy algorithm is applicable to a wider range of the arm feature distributions from two aspects. Firstly, we show that a mixture distribution that has a greedy-applicable component is also greedy-applicable. Second, we propose new distribution classes, related to Gaussian mixture, discrete, and radial distribution, for which the sample diversity is guaranteed. The proposed classes can describe distributions with origin-asymmetric support and, in conjunction with the first claim, provide theoretical guarantees of the greedy policy for a very wide range of the arm feature distributions.
Non-exemplar Online Class-Incremental Continual Learning via Dual-Prototype Self-Augment and Refinement
PDF ↗This paper investigates a new, practical, but challenging problem named Non-exemplar Online Class-incremental continual Learning (NO-CL), which aims to preserve the discernibility of base classes without buffering data examples and efficiently learn novel classes continuously in a single-pass (i.e., online) data stream. The challenges of this task are mainly two-fold: (1) Both base and novel classes suffer from severe catastrophic forgetting as no previous samples are available for replay. (2) As the online data can only be observed once, there is no way to fully re-train the whole model, e.g., re-calibrate the decision boundaries via prototype alignment or feature distillation. In this paper, we propose a novel Dual-prototype Self-augment and Refinement method (DSR) for NO-CL problem, which consists of two strategies: 1) Dual class prototypes: vanilla and high-dimensional prototypes are exploited to utilize the pre-trained information and obtain robust quasi-orthogonal representations rather than example buffers for both privacy preservation and memory reduction. 2) Self-augment and refinement: Instead of updating the whole network, we optimize high-dimensional prototypes alternatively with the extra projection module based on self-augment vanilla prototypes, through a bi-level optimization problem. Extensive experiments demonstrate the effectiveness and superiority of the proposed DSR in NO-CL.
ProCC: Progressive Cross-Primitive Compatibility for Open-World Compositional Zero-Shot Learning
PDF ↗Open-World Compositional Zero-shot Learning (OW-CZSL) aims to recognize novel compositions of state and object primitives in images with no priors on the compositional space, which induces a tremendously large output space containing all possible state-object compositions. Existing works either learn the joint compositional state-object embedding or predict simple primitives with separate classifiers. However, the former method heavily relies on external word embedding methods, and the latter ignores the interactions of interdependent primitives, respectively. In this paper, we revisit the primitive prediction approach and propose a novel method, termed Progressive Cross-primitive Compatibility (ProCC), to mimic the human learning process for OW-CZSL tasks. Specifically, the cross-primitive compatibility module explicitly learns to model the interactions of state and object features with the trainable memory units, which efficiently acquires cross-primitive visual attention to reason high-feasibility compositions, without the aid of external knowledge. Moreover, to alleviate the invalid cross-primitive interactions, especially for partial-supervision conditions (pCZSL), we design a progressive training paradigm to optimize the primitive classifiers conditioned on pre-trained features in an easy-to-hard manner. Extensive experiments on three widely used benchmark datasets demonstrate that our method outperforms other representative methods on both OW-CZSL and pCZSL settings by large margins.
Survival analysis studies and predicts the time of death, or other singular unrepeated events, based on historical data, while the true time of death for some instances is unknown. Survival trees enable the discovery of complex nonlinear relations in a compact human comprehensible model, by recursively splitting the population and predicting a distinct survival distribution in each leaf node. We use dynamic programming to provide the first survival tree method with optimality guarantees, enabling the assessment of the optimality gap of heuristics. We improve the scalability of our method through a special algorithm for computing trees up to depth two. The experiments show that our method's run time even outperforms some heuristics for realistic cases while obtaining similar out-of-sample performance with the state-of-the-art.
Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to capture the essential protein-ligand interactions exactly in 3D space for molecular generation. To address this problem, we propose a novel framework, namely Binding-Adaptive Diffusion Models (BindDM). In BindDM, we adaptively extract subcomplex, the essential part of binding sites responsible for protein-ligand interactions. Then the selected protein-ligand subcomplex is processed with SE(3)-equivariant neural networks, and transmitted back to each atom of the complex for augmenting the target-aware 3D molecule diffusion generation with binding interaction information. We iterate this hierarchical complex-subcomplex process with cross-hierarchy interaction node for adequately fusing global binding context between the complex and its corresponding subcomplex. Empirical studies on the CrossDocked2020 dataset show BindDM can generate molecules with more realistic 3D structures and higher binding affinities towards the protein targets, with up to -5.92 Avg. Vina Score, while maintaining proper molecular properties. Our code is available at https://github.com/YangLing0818/BindDM
Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimation. The existing methods highly rely on experimental protein structure data and fail in scenarios where these data are unavailable. Predicted protein structures from AI tools (e.g., AlphaFold2) were utilized as alternatives. However, we observed that current practices, which simply employ accurately predicted structures during inference, suffer from notable degradation in prediction accuracy. While similar phenomena have been extensively studied in general fields (e.g., Computer Vision) as model robustness, their impact on protein property prediction remains unexplored. In this paper, we first investigate the reason behind the performance decrease when utilizing predicted structures, attributing it to the structure embedding bias from the perspective of structure representation learning. To study this problem, we identify a Protein 3D Graph Structure Learning Problem for Robust Protein Property Prediction (PGSL-RP3), collect benchmark datasets, and present a protein Structure embedding Alignment Optimization framework (SAO) to mitigate the problem of structure embedding bias between the predicted and experimental protein structures. Extensive experiments have shown that our framework is model-agnostic and effective in improving the property prediction of both predicted structures and experimental structures.