Related papers: Interpretable Deep Learning in Drug Discovery

As the use of deep learning techniques has grown across various fields over the past decade, complaints about the opaqueness of the black-box models have increased, resulting in an increased focus on transparency in deep learning models.…

Modern deep networks are highly complex and their inferential outcome very hard to interpret. This is a serious obstacle to their transparent deployment in safety-critical or bias-aware applications. This work contributes to post-hoc…

Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number…

Recent developments in single-cell omics technologies have enabled the quantification of molecular profiles in individual cells at an unparalleled resolution. Deep learning, a rapidly evolving sub-field of machine learning, has instilled a…

Interpretability has become incredibly important as machine learning is increasingly used to inform consequential decisions. We propose to construct global explanations of complex, blackbox models in the form of a decision tree…

As an intuitive description of complex physical, social, or brain systems, complex networks have fascinated scientists for decades. Recently, to abstract a network's structural and dynamical attributes for utilization, network…

Deep neural networks are widely used for classification. These deep models often suffer from a lack of interpretability -- they are particularly difficult to understand because of their non-linear nature. As a result, neural networks are…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Traditional neural networks have an impressive classification performance, but what they learn cannot be inspected, verified or extracted. Neural Logic Networks on the other hand have an interpretable structure that enables them to learn a…

Generative Flow Networks, or GFlowNets, offer a promising framework for molecular design, but their internal decision policies remain opaque. This limits adoption in drug discovery, where chemists require clear and interpretable rationales…

The ubiquity of neural networks (NNs) in real-world applications, from healthcare to natural language processing, underscores their immense utility in capturing complex relationships within high-dimensional data. However, NNs come with…

Graph neural networks (GNNs) are highly effective on a variety of graph-related tasks; however, they lack interpretability and transparency. Current explainability approaches are typically local and treat GNNs as black-boxes. They do not…

Artificial neural networks are often very complex and too deep for a human to understand. As a result, they are usually referred to as black boxes. For a lot of real-world problems, the underlying pattern itself is very complicated, such…

Deep networks for Monocular Depth Estimation (MDE) have achieved promising performance recently and it is of great importance to further understand the interpretability of these networks. Existing methods attempt to provide posthoc…

The rapid evolution of machine learning (ML) has led to the widespread adoption of complex "black box" models, such as deep neural networks and ensemble methods. These models exhibit exceptional predictive performance, making them…

Interpretation and explanation of deep models is critical towards wide adoption of systems that rely on them. In this paper, we propose a novel scheme for both interpretation as well as explanation in which, given a pretrained model, we…

Deep Neural Networks (DNNs) deliver impressive performance but their black-box nature limits deployment in high-stakes domains requiring transparency. We introduce Compositional Function Networks (CFNs), a novel framework that builds…

This paper proposes a new paradigm for learning a set of independent logical rules in disjunctive normal form as an interpretable model for classification. We consider the problem of learning an interpretable decision rule set as training a…

As machine learning algorithms are increasingly applied to high impact yet high risk tasks, such as medical diagnosis or autonomous driving, it is critical that researchers can explain how such algorithms arrived at their predictions. In…

We propose DeepMiner, a framework to discover interpretable representations in deep neural networks and to build explanations for medical predictions. By probing convolutional neural networks (CNNs) trained to classify cancer in mammograms,…