Interpreting neural networks is a crucial and challenging task in machine learning. In this paper, we develop a novel framework for detecting statistical interactions captured by a feedforward multilayer neural network by directly interpreting its learned weights. Depending on the desired interactions, our method can achieve significantly better or similar interaction detection performance compared to the state-of-the-art without searching an exponential solution space of possible interactions. We obtain this accuracy and efficiency by observing that interactions between input features are created by the non-additive effect of nonlinear activation functions, and that interacting paths are encoded in weight matrices. We demonstrate the performance of our method and the importance of discovered interactions via experimental results on both synthetic datasets and real-world application datasets.
Recovering pairwise interactions, i.e. pairs of input features whose joint effect on an output is different from the sum of their marginal effects, is central in many scientific applications. We conceptualize a solution to this problem as a two-stage procedure: first, we model the relationship between the features and the output using a flexible hybrid neural network; second, we detect feature interactions from the trained model. For the second step we propose a simple and intuitive interaction measure (IM), which has no specific requirements on the machine learning model used in the first step, only that it defines a mapping from an input to an output. And in a special case it reduces to the averaged Hessian of the input-output mapping. Importantly, our method upper bounds the interaction recovery error with the error of the learning model, which ensures that we can improve the recovered interactions by training a more accurate model. We present analyses of simulated and real-world data which demonstrate the benefits of our method compared to available alternatives, and theoretically analyse its properties and relation to other methods.
The task of drug-target interaction prediction holds significant importance in pharmacology and therapeutic drug design. In this paper, we present FRnet-DTI, an auto encoder and a convolutional classifier for feature manipulation and drug target interaction prediction. Two convolutional neural neworks are proposed where one model is used for feature manipulation and the other one for classification. Using the first method FRnet-1, we generate 4096 features for each of the instances in each of the datasets and use the second method, FRnet-2, to identify interaction probability employing those features. We have tested our method on four gold standard datasets exhaustively used by other researchers. Experimental results shows that our method significantly improves over the state-of-the-art method on three of the four drug-target interaction gold standard datasets on both area under curve for Receiver Operating Characteristic(auROC) and area under Precision Recall curve(auPR) metric. We also introduce twenty new potential drug-target pairs for interaction based on high prediction scores. Codes Available: https: // github. com/ farshidrayhanuiu/ FRnet-DTI/ Web Implementation: http: // farshidrayhan. pythonanywhere. com/ FRnet-DTI/
In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including deep learning models generally have binary endpoints, which could be an oversimplification of the problem, and those methods are typically unable to handle cold-target problems, i.e., problems involving target protein that never appeared in the training set. Towards this, we contrived PADME (Protein And Drug Molecule interaction prEdiction), a framework based on Deep Neural Networks, to predict real-valued interaction strength between compounds and proteins. PADME takes both compound and protein information as inputs, so it is capable of solving cold-target (and cold-drug) problems. To our knowledge, we are the first to combine Molecular Graph Convolution (MGC) for compound featurization with protein descriptors for DTI prediction. We used multiple cross-validation split schemes and evaluation metrics to measure the performance of PADME on multiple datasets, including the ToxCast dataset, which we believe should be a standard benchmark for DTI problems, and PADME consistently dominates baseline methods. The results of a case study, which predicts the interactions between various compounds and androgen receptor (AR), suggest PADME's potential in drug development. The scalability of PADME is another advantage in the age of Big Data.
While we commonly associate recommendation systems with e-commerce, their application extends to any decision-making problem which requires pairing two types of things together. To understand why recommenders don't always work as well as we'd like them to, we set out to build some basic recommendation systems using publicly available data.