概念解释

Recently, Graph Neural Networks (GNNs) have significantly advanced the performance of machine learning tasks on graphs. However, this technological breakthrough makes people wonder: how does a GNN make such decisions, and can we trust its prediction with high confidence? When it comes to some critical fields, such as biomedicine, where making wrong decisions can have severe consequences, it is crucial to interpret the inner working mechanisms of GNNs before applying them. In this paper, we propose a model-agnostic model-level explanation method for different GNNs that follow the message passing scheme, GNNInterpreter, to explain the high-level decision-making process of the GNN model. More specifically, GNNInterpreter learns a probabilistic generative graph distribution that produces the most discriminative graph pattern the GNN tries to detect when making a certain prediction by optimizing a novel objective function specifically designed for the model-level explanation for GNNs. Compared to existing works, GNNInterpreter is more flexible and computationally efficient in generating explanation graphs with different types of node and edge features, without introducing another blackbox or requiring manually specified domain-specific rules. In addition, the experimental studies conducted on four different datasets demonstrate that the explanation graphs generated by GNNInterpreter match the desired graph pattern if the model is ideal; otherwise, potential model pitfalls can be revealed by the explanation.

Part-prototype Networks (ProtoPNets) are concept-based classifiers designed to achieve the same performance as black-box models without compromising transparency. ProtoPNets compute predictions based on similarity to class-specific part-prototypes learned to recognize parts of training examples, making it easy to faithfully determine what examples are responsible for any target prediction and why. However, like other models, they are prone to picking up confounders and shortcuts from the data, thus suffering from compromised prediction accuracy and limited generalization. We propose ProtoPDebug, an effective concept-level debugger for ProtoPNets in which a human supervisor, guided by the model’s explanations, supplies feedback in the form of what part-prototypes must be forgotten or kept, and the model is fine-tuned to align with this supervision. Our experimental evaluation shows that ProtoPDebug outperforms state-of-the-art debuggers for a fraction of the annotation cost. An online experiment with laypeople confirms the simplicity of the feedback requested to the users and the effectiveness of the collected feedback for learning confounder-free part-prototypes. ProtoPDebug is a promising tool for trustworthy interactive learning in critical applications, as suggested by a preliminary evaluation on a medical decision making task.

Concept Bottleneck Models (CBMs) map the inputs onto a set of interpretable concepts (``the bottleneck'') and use the concepts to make predictions. A concept bottleneck enhances interpretability since it can be investigated to understand what concepts the model "sees" in an input and which of these concepts are deemed important. However, CBMs are restrictive in practice as they require dense concept annotations in the training data to learn the bottleneck. Moreover, CBMs often do not match the accuracy of an unrestricted neural network, reducing the incentive to deploy them in practice. In this work, we address these limitations of CBMs by introducing Post-hoc Concept Bottleneck models (PCBMs). We show that we can turn any neural network into a PCBM without sacrificing model performance while still retaining the interpretability benefits. When concept annotations are not available on the training data, we show that PCBM can transfer concepts from other datasets or from natural language descriptions of concepts via multimodal models. A key benefit of PCBM is that it enables users to quickly debug and update the model to reduce spurious correlations and improve generalization to new distributions. PCBM allows for global model edits, which can be more efficient than previous works on local interventions that fix a specific prediction. Through a model-editing user study, we show that editing PCBMs via concept-level feedback can provide significant performance gains without using data from the target domain or model retraining.

Inspired by humans' exceptional ability to master arithmetic and generalize to new problems, we present a new dataset, HINT, to examine machines' capability of learning generalizable concepts at three levels: perception, syntax, and semantics. In HINT, machines are tasked with learning how concepts are perceived from raw signals such as images (i.e., perception), how multiple concepts are structurally combined to form a valid expression (i.e., syntax), and how concepts are realized to afford various reasoning tasks (i.e., semantics), all in a weakly supervised manner. Focusing on systematic generalization, we carefully design a five-fold test set to evaluate both the interpolation and the extrapolation of learned concepts w.r.t the three levels. Further, we design a few-shot learning split to determine whether or not models can rapidly learn new concepts and generalize them to more complex scenarios. To comprehend existing models' limitations, we undertake extensive experiments with various sequence-to-sequence models, including RNNs, Transformers, and GPT-3 (with the chain of thought prompting). The results indicate that current models struggle to extrapolate to long-range syntactic dependency and semantics. Models exhibit a considerable gap toward human-level generalization when evaluated with new concepts in a few-shot setting. Moreover, we discover that it is infeasible to solve HINT by merely scaling up the dataset and the model size; this strategy contributes little to the extrapolation of syntax and semantics. Finally, in zero-shot GPT-3 experiments, the chain of thought prompting exhibits impressive results and significantly boosts the test accuracy. We believe the HINT dataset and the experimental findings are of great interest to the learning community on systematic generalization.%

Post-hoc explanation methods are used with the intent of providing insights about neural networks and are sometimes said to help engender trust in their outputs. However, popular explanations methods have been found to be fragile to minor perturbations of input features or model parameters. Relying on constraint relaxation techniques from non-convex optimization, we develop a method that upper-bounds the largest change an adversary can make to a gradient-based explanation via bounded manipulation of either the input features or model parameters. By propagating a compact input or parameter set as symbolic intervals through the forwards and backwards computations of the neural network we can formally certify the robustness of gradient-based explanations. Our bounds are differentiable, hence we can incorporate provable explanation robustness into neural network training. Empirically, our method surpasses the robustness provided by previous heuristic approaches. We find that our training method is the only method able to learn neural networks with certificates of explanation robustness across all six datasets tested.

Concept-based interpretations of black-box models are often more intuitive for humans to understand. The most widely adopted approach for concept-based, gradient interpretation is Concept Activation Vector (CAV). CAV relies on learning a linear relation between some latent representation of a given model and concepts. The premise of meaningful concepts lying in a linear subspace of model layers is usually implicitly assumed but does not hold true in general. In this work we proposed Concept Gradient (CG), which extends concept-based, gradient interpretation methods to non-linear concept functions. We showed that for a general (potentially non-linear) concept, we can mathematically measure how a small change of concept affects the model’s prediction, which is an extension of gradient-based interpretation to the concept space. We demonstrated empirically that CG outperforms CAV in attributing concept importance on real world datasets and performed case study on a medical dataset. The code is available at github.com/jybai/concept-gradients.

The key to high-level cognition is believed to be the ability to systematically manipulate and compose knowledge pieces. While token-like structured knowledge representations are naturally provided in text, it is elusive how to obtain them for unstructured modalities such as scene images. In this paper, we propose a neural mechanism called Neural Systematic Binder or SysBinder for constructing a novel structured representation called Block-Slot Representation. In Block-Slot Representation, object-centric representations known as slots are constructed by composing a set of independent factor representations called blocks, to facilitate systematic generalization. SysBinder obtains this structure in an unsupervised way by alternatingly applying two different binding principles: spatial binding for spatial modularity across the full scene and factor binding for factor modularity within an object. SysBinder is a simple, deterministic, and general-purpose layer that can be applied as a drop-in module in any arbitrary neural network and on any modality. In experiments, we find that SysBinder provides significantly better factor disentanglement within the slots than the conventional object-centric methods, including, for the first time, in visually complex scene images such as CLEVR-Tex. Furthermore, we demonstrate factor-level systematicity in controlled scene generation by decoding unseen factor combinations.

While instance-level explanation of GNN is a well-studied problem with plenty of approaches being developed, providing a global explanation for the behaviour of a GNN is much less explored, despite its potential in interpretability and debugging. Existing solutions either simply list local explanations for a given class, or generate a synthetic prototypical graph with maximal score for a given class, completely missing any combinatorial aspect that the GNN could have learned. In this work, we propose GLGExplainer (Global Logic-based GNN Explainer), the first Global Explainer capable of generating explanations as arbitrary Boolean combinations of learned graphical concepts. GLGExplainer is a fully differentiable architecture that takes local explanations as inputs and combines them into a logic formula over graphical concepts, represented as clusters of local explanations. Contrary to existing solutions, GLGExplainer provides accurate and human-interpretable global explanations that are perfectly aligned with ground-truth explanations (on synthetic data) or match existing domain knowledge (on real-world data). Extracted formulas are faithful to the model predictions, to the point of providing insights into some occasionally incorrect rules learned by the model, making GLGExplainer a promising diagnostic tool for learned GNNs.

Concept bottleneck models (CBM) are a popular way of creating more interpretable neural networks by having hidden layer neurons correspond to human-understandable concepts. However, existing CBMs and their variants have two crucial limitations: first, they need to collect labeled data for each of the predefined concepts, which is time consuming and labor intensive; second, the accuracy of a CBM is often significantly lower than that of a standard neural network, especially on more complex datasets. This poor performance creates a barrier for adopting CBMs in practical real world applications. Motivated by these challenges, we propose Label-free CBM which is a novel framework to transform any neural network into an interpretable CBM without labeled concept data, while retaining a high accuracy. Our Label-free CBM has many advantages, it is: scalable - we present the first CBM scaled to ImageNet, efficient - creating a CBM takes only a few hours even for very large datasets, and automated - training it for a new dataset requires minimal human effort. Our code is available at https://github.com/Trustworthy-ML-Lab/Label-free-CBM.