相关论文: Accelerating the inference of string generation-ba…

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based…

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…

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation…

We investigated the effect of different training scenarios on predicting the (retro)synthesis of chemical compounds using a text-like representation of chemical reactions (SMILES) and Natural Language Processing neural network Transformer…

Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through transformer neural networks. These models have demonstrated…

Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…

In the intersection of molecular science and deep learning, tasks like virtual screening have driven the need for a high-throughput molecular representation generator on large chemical databases. However, as SMILES strings are the most…

While machine learning has transformed polymer design by enabling rapid property prediction and candidate generation, translating these designs into experimentally realizable materials remains a critical challenge. Traditionally, the…

We cast retrosynthesis as a machine translation problem by introducing a special Tensor2Tensor, an entire attention-based and fully data-driven model. Given a data set comprising about 50,000 diverse reactions extracted from USPTO patents,…

Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to…

Existing techniques for accelerating language model inference, such as speculative decoding, require training auxiliary speculator models and building and deploying complex inference pipelines. We consider a new approach for converting a…

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…

Recent advancements in computational chemistry have leveraged the power of trans-former-based language models, such as MoLFormer, pre-trained using a vast amount of simplified molecular-input line-entry system (SMILES) sequences, to…

AI-based computer-aided synthesis planning (CASP) systems are in demand as components of AI-driven drug discovery workflows. However, the high latency of such CASP systems limits their utility for high-throughput synthesizability screening…

Various template-based and template-free approaches have been proposed for single-step retrosynthesis prediction in recent years. While these approaches demonstrate strong performance from a data-driven metrics standpoint, many model…

Retrosynthesis reaction prediction aims to infer plausible reactant molecules for a given product and is a important problem in computer-aided organic synthesis. Despite recent progress, many existing models still fall short of the accuracy…

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and…

Retrosynthesis analysis is a critical task in organic chemistry central to many important industries. Previously, various machine learning approaches have achieved promising results on this task by representing output molecules as strings…

We propose a new model for making generalizable and diverse retrosynthetic reaction predictions. Given a target compound, the task is to predict the likely chemical reactants to produce the target. This generative task can be framed as a…