相关论文: Retrosynthetic reaction prediction using neural se…

We introduce provenance networks, a novel class of neural models designed to provide end-to-end, training-data-driven explainability. Unlike conventional post-hoc methods, provenance networks learn to link each prediction directly to its…

A common problem of classical neural network architectures is that additional information or expert knowledge cannot be naturally integrated into the learning process. To overcome this limitation, we propose a two-step approach consisting…

It is well known that numerical simulations of high-speed reacting flows, in the framework of state-to-state formulations, are the most detailed but also often prohibitively computationally expensive. In this work, we start to investigate…

Across scientific domains, a fundamental challenge is to characterize and compute the mappings from underlying physical processes to observed signals and measurements. While nonlinear neural networks have achieved considerable success, they…

Recent advances in machine learning (ML) have expedited retrosynthesis research by assisting chemists to design experiments more efficiently. However, all ML-based methods consume substantial amounts of paired training data (i.e., chemical…

Datasets in the Natural Sciences are often curated with the goal of aiding scientific understanding and hence may not always be in a form that facilitates the application of machine learning. In this paper, we identify three trends within…

This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable properties. We demonstrate how…

Crafting adversarial examples has become an important technique to evaluate the robustness of deep neural networks (DNNs). However, most existing works focus on attacking the image classification problem since its input space is continuous…

A novel and efficient end-to-end learning model for automatic modulation classification is proposed for wireless spectrum monitoring applications, which automatically learns from the time domain in-phase and quadrature data without…

Transliteration is a key component of machine translation systems and software internationalization. This paper demonstrates that neural sequence-to-sequence models obtain state of the art or close to state of the art results on existing…

We propose a new encoder-decoder approach to learn distributed sentence representations that are applicable to multiple purposes. The model is learned by using a convolutional neural network as an encoder to map an input sentence into a…

Prior work introduced a gradient descent trained expert system that conceptually combines the learning capabilities of neural networks with the understandability and defensible logic of an expert system. This system was shown to be able to…

Traditional models of category learning in psychology focus on representation at the category level as opposed to the stimulus level, even though the two are likely to interact. The stimulus representations employed in such models are…

Many nonequilibrium systems, such as biochemical reactions and socioeconomic interactions, can be described by reaction-diffusion equations that demonstrate a wide variety of complex spatiotemporal patterns. The diversity of the morphology…

The task of learning to map an input set onto a permuted sequence of its elements is challenging for neural networks. Set-to-sequence problems occur in natural language processing, computer vision and structure prediction, where…

Recurrent neural networks for session-based recommendation have attracted a lot of attention recently because of their promising performance. repeat consumption is a common phenomenon in many recommendation scenarios (e.g., e-commerce,…

Can a machine learn Machine Learning? This work trains a machine learning model to solve machine learning problems from a University undergraduate level course. We generate a new training set of questions and answers consisting of course…

The method of choice to study one-dimensional strongly interacting many body quantum systems is based on matrix product states and operators. Such method allows to explore the most relevant, and numerically manageable, portion of an…

We investigate the integration of a planning mechanism into sequence-to-sequence models using attention. We develop a model which can plan ahead in the future when it computes its alignments between input and output sequences, constructing…

Decision analysis deals with modeling and enhancing decision processes. A principal challenge in improving behavior is in obtaining a transparent description of existing behavior in the first place. In this paper, we develop an expressive,…