相关论文: Interpretable Deep Learning in Drug Discovery

We look at the internal structure of neural networks which is usually treated as a black box. The easiest and the most comprehensible thing to do is to look at a binary classification and try to understand the approach a neural network…

To tackle increasingly complex tasks, it has become an essential ability of neural networks to learn abstract representations. These task-specific representations and, particularly, the invariances they capture turn neural networks into…

While neural networks are powerful approximators used to classify or embed data into lower dimensional spaces, they are often regarded as black boxes with uninterpretable features. Here we propose Graph Spectral Regularization for making…

Techniques for understanding the functioning of complex machine learning models are becoming increasingly popular, not only to improve the validation process, but also to extract new insights about the data via exploratory analysis. Though…

The interpretability of neural networks has recently received extensive attention. Previous prototype-based explainable networks involved prototype activation in both reasoning and interpretation processes, requiring specific explainable…

Exponential growth in Electronic Healthcare Records (EHR) has resulted in new opportunities and urgent needs for discovery of meaningful data-driven representations and patterns of diseases in Computational Phenotyping research. Deep…

Deep neural networks excel in mapping genomic DNA sequences to associated readouts (e.g., protein-DNA binding). Beyond prediction, the goal of these networks is to reveal to scientists the underlying motifs (and their syntax) which drive…

Deep neural networks (DNNs) are powerful black-box predictors that have achieved impressive performance on a wide variety of tasks. However, their accuracy comes at the cost of intelligibility: it is usually unclear how they make their…

Decision-making in complex systems often relies on machine learning models, yet highly accurate models such as XGBoost and neural networks can obscure the reasoning behind their predictions. In operations research applications,…

While deep learning has achieved great success in many fields, one common criticism about deep learning is its lack of interpretability. In most cases, the hidden units in a deep neural network do not have a clear semantic meaning or…

How can we find interpretable, domain-appropriate models of natural phenomena given some complex, raw data such as images? Can we use such models to derive scientific insight from the data? In this paper, we propose some methods for…

Most existing interpretable methods explain a black-box model in a post-hoc manner, which uses simpler models or data analysis techniques to interpret the predictions after the model is learned. However, they (a) may derive contradictory…

The field of computational pathology has witnessed great advancements since deep neural networks have been widely applied. These networks usually require large numbers of annotated data to train vast parameters. However, it takes…

As the discipline has evolved, research in machine learning has been focused more and more on creating more powerful neural networks, without regard for the interpretability of these networks. Such "black-box models" yield state-of-the-art…

While deep neural networks (DNNs) have become a standard architecture for many machine learning tasks, their internal decision-making process and general interpretability is still poorly understood. Conversely, common decision trees are…

Being able to interpret, or explain, the predictions made by a machine learning model is of fundamental importance. This is especially true when there is interest in deploying data-driven models to make high-stakes decisions, e.g. in…

The ability to interpret machine learning models has become increasingly important now that machine learning is used to inform consequential decisions. We propose an approach called model extraction for interpreting complex, blackbox…

Strong intelligent machines powered by deep neural networks are increasingly deployed as black boxes to make decisions in risk-sensitive domains, such as finance and medical. To reduce potential risk and build trust with users, it is…

In this paper, we review recent developments and the role of Graph Neural Networks (GNNs) in computational drug discovery, including molecule generation, molecular property prediction, and drug-drug interaction prediction. By summarizing…

Phenotype-based screening has attracted much attention for identifying cell-active compounds. Transcriptional and proteomic profiles of cell population or single cells are informative phenotypic measures of cellular responses to…