相关论文: Retrosynthetic reaction prediction using neural se…

Transformer architectures have facilitated the development of large-scale and general-purpose sequence models for prediction tasks in natural language processing and computer vision, e.g., GPT-3 and Swin Transformer. Although originally…

This study investigates the application of an artificial neural network to predict the complex dielectric properties of granular catalysts commonly used in microwave reaction chemistry. The study utilizes finite element electromagnetic…

Organic synthesis stands as a cornerstone of the chemical industry. The development of robust machine learning models to support tasks associated with organic reactions is of significant interest. However, current methods rely on…

In recent times, sequence-to-sequence (seq2seq) models have gained a lot of popularity and provide state-of-the-art performance in a wide variety of tasks such as machine translation, headline generation, text summarization, speech to text…

Chemical reactions are the fundamental building blocks of drug design and organic chemistry research. In recent years, there has been a growing need for a large-scale deep-learning framework that can efficiently capture the basic rules of…

Sequence-to-Sequence (S2S) neural text generation models, especially the pre-trained ones (e.g., BART and T5), have exhibited compelling performance on various natural language generation tasks. However, the black-box nature of these models…

The availability of large amounts of time series data, paired with the performance of deep-learning algorithms on a broad class of problems, has recently led to significant interest in the use of sequence-to-sequence models for time series…

A reaction network is a chemical system involving multiple reactions and chemical species. Stochastic models of such networks treat the system as a continuous time Markov chain on the number of molecules of each species with reactions as…

Machine learning on sets towards sequential output is an important and ubiquitous task, with applications ranging from language modeling and meta-learning to multi-agent strategy games and power grid optimization. Combining elements of…

Deep neural networks have been applied successfully to a wide variety of inverse problems arising in computational imaging. These networks are typically trained using a forward model that describes the measurement process to be inverted,…

We present a recurrent encoder-decoder deep neural network architecture that directly translates speech in one language into text in another. The model does not explicitly transcribe the speech into text in the source language, nor does it…

Neural Machine Translation model is a sequence-to-sequence converter based on neural networks. Existing models use recurrent neural networks to construct both the encoder and decoder modules. In alternative research, the recurrent networks…

This paper proposes a novel end-to-end deep learning framework that simultaneously identifies demand baselines and the incentive-based agent demand response model, from the net demand measurements and incentive signals. This learning…

We study kinetic model of Nuclear Receptor Binding to Promoter Regions. This model is written as a system of ordinary differential equations. Model reduction techniques have been used to simplify chemical kinetics.In this case study, the…

Expert diagnostic support systems have been extensively studied. The practical applications of these systems in real-world scenarios have been somewhat limited due to well-understood shortcomings, such as lack of extensibility. More…

In chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordinary differential equations systems is derived from an…

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Modeling the structure of coherent texts is a key NLP problem. The task of coherently organizing a given set of sentences has been commonly used to build and evaluate models that understand such structure. We propose an end-to-end…

Biochemical networks are used in computational biology, to model the static and dynamical details of systems involved in cell signaling, metabolism, and regulation of gene expression. Parametric and structural uncertainty, as well as…

We address an important problem in sequence-to-sequence (Seq2Seq) learning referred to as copying, in which certain segments in the input sequence are selectively replicated in the output sequence. A similar phenomenon is observable in…