相关论文: Retrosynthetic reaction prediction using neural se…

Synthesis planning and reaction outcome prediction are two fundamental problems in computer-aided organic chemistry for which a variety of data-driven approaches have emerged. Natural language approaches that model each problem as a…

A fundamental problem in computational chemistry is to find a set of reactants to synthesize a target molecule, a.k.a. retrosynthesis prediction. Existing state-of-the-art methods rely on matching the target molecule with a large set of…

Retrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis…

In Natural Language Processing (NLP), it is important to detect the relationship between two sequences or to generate a sequence of tokens given another observed sequence. We call the type of problems on modelling sequence pairs as sequence…

Retrosynthesis is the process of determining the set of reactant molecules that can react to form a desired product. Semi-template-based retrosynthesis methods, which imitate the reverse logic of synthesis reactions, first predict the…

Sequence learning is an essential aspect of intelligence. In Artificial Intelligence, sequence prediction task is usually used to test a sequence learning model. In this paper, a model of sequence learning, which is interpretable through…

Template based single step retrosynthesis predicts reactants by selecting and applying an explicit reaction template, making each prediction traceable to a chemical transformation rule. This is useful for synthesis planning, but template…

Accurately predicting chemical reaction outcomes and potential byproducts is a fundamental task of modern chemistry, enabling the efficient design of synthetic pathways and driving progress in chemical science. Reaction mechanism, which…

Accurately predicting chemical reactions is essential for driving innovation in synthetic chemistry, with broad applications in medicine, manufacturing, and agriculture. At the same time, reaction prediction is a complex problem which can…

Sequence-to-sequence architectures built upon recurrent neural networks have become a standard choice for multi-step-ahead time series prediction. In these models, the decoder produces future values conditioned on contextual inputs,…

The prevalent approach to sequence to sequence learning maps an input sequence to a variable length output sequence via recurrent neural networks. We introduce an architecture based entirely on convolutional neural networks. Compared to…

Generative models have long been the dominant approach for speech recognition. The success of these models however relies on the use of sophisticated recipes and complicated machinery that is not easily accessible to non-practitioners.…

Sequence-based modeling broadly refers to algorithms that act on data that is represented as an ordered set of input elements. In particular, Machine Learning algorithms with sequences as inputs have seen successfull applications to…

We consider the problem of learning data-driven replicas for stiff systems of ordinary differential equations arising in chemical kinetics that can be evaluated with high computational efficiency. We first focus on training emulators for…

The reaction center consists of atoms in the product whose local properties are not identical to the corresponding atoms in the reactants. Prior studies on reaction center identification are mainly on semi-templated retrosynthesis methods.…

Sequence-to-sequence learning with neural networks has become the de facto standard for sequence prediction tasks. This approach typically models the local distribution over the next word with a powerful neural network that can condition on…

The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, chemists often encounter numerous infeasible reactions when…

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate…

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods…

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to…