相关论文: Retrosynthetic reaction prediction using neural se…

Predicting business process behaviour is an important aspect of business process management. Motivated by research in natural language processing, this paper describes an application of deep learning with recurrent neural networks to the…

Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a…

Encoding models are used for predicting brain activity in response to sensory stimuli with the objective of elucidating how sensory information is represented in the brain. Encoding models typically comprise a nonlinear transformation of…

Data of sequential nature arise in many application domains in forms of, e.g. textual data, DNA sequences, and software execution traces. Different research disciplines have developed methods to learn sequence models from such datasets: (i)…

In this paper, we show the implementation of deep neural networks applied in process control. In our approach, we based the training of the neural network on model predictive control. Model predictive control is popular for its ability to…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…

We investigate sequence machine learning techniques on raw radio signal time-series data. By applying deep recurrent neural networks we learn to discriminate between several application layer traffic types on top of a constant envelope…

The use of mathematical methods for the analysis of chemical reaction systems has a very long history, and involves many types of models: deterministic versus stochastic, continuous versus discrete, and homogeneous versus spatially…

Stochastic reaction networks are mathematical models with a wide range of applications in biochemistry, ecology, and epidemiology, and are often complex to analyze. Except for some special cases, it is generally difficult to predict how the…

During the last couple of years, Recurrent Neural Networks (RNN) have reached state-of-the-art performances on most of the sequence modelling problems. In particular, the "sequence to sequence" model and the neural CRF have proved to be…

A sequence-to-sequence model is a neural network module for mapping two sequences of different lengths. The sequence-to-sequence model has three core modules: encoder, decoder, and attention. Attention is the bridge that connects the…

We present an extension of our Molecular Transformer architecture combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention. The single-step retrosynthetic model sets a new state…

Deliberation networks are a family of sequence-to-sequence models, which have achieved state-of-the-art performance in a wide range of tasks such as machine translation and speech synthesis. A deliberation network consists of multiple…

Chemical reaction networks, or CRNs, are known to stably compute semilinear Boolean-valued predicates and functions, provided that all reactions are irreversible. However, this property does not hold for wet-lab implementations, as all…

It is well known that building analytical performance models in practice is difficult because it requires a considerable degree of proficiency in the underlying mathematics. In this paper, we propose a machine-learning approach to derive…

We have developed an end-to-end, retrosynthesis system, named ChemiRise, that can propose complete retrosynthesis routes for organic compounds rapidly and reliably. The system was trained on a processed patent database of over 3 million…

We provide a category theoretical framework capturing two approaches to graph-based models of chemistry: formal reactions and disconnection rules. We model a translation from the latter to the former as a functor, which is faithful, and…

Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. Similar to other work, we…

Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic…

Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that, like humans, "learn" from being exposed to examples of the…