相关论文: Predicting Retrosynthetic Reaction using Self-Corr…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery. Although a target molecule can often be synthesized with multiple different…

Computer-assisted methods have emerged as valuable tools for retrosynthesis analysis. However, quantifying the plausibility of generated retrosynthesis routes remains a challenging task. We introduce Retro-BLEU, a statistical metric adapted…

Program synthesis is the generation of a program from a specification. Correct synthesis is difficult, and methods that provide formal guarantees suffer from scalability issues. On the other hand, neural networks are able to generate…

While deep learning has achieved significant success in various domains, its application to logic circuit design has been limited due to complex constraints and strict feasibility requirement. However, a recent generative deep neural model,…

Computer-aided synthesis planning (CASP) algorithms have demonstrated expert-level abilities in planning retrosynthetic routes to molecules of low to moderate complexity. However, current search methods assume the sufficiency of reaching…

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,…

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…

There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the basic concepts and analyze potential impacts of linguistic…

The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…

Neural painting refers to the procedure of producing a series of strokes for a given image and non-photo-realistically recreating it using neural networks. While reinforcement learning (RL) based agents can generate a stroke sequence step…

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…

In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…

Program synthesis is the task of automatically generating a program consistent with a specification. Recent years have seen proposal of a number of neural approaches for program synthesis, many of which adopt a sequence generation paradigm…

The brain is a highly reconfigurable machine capable of task-specific adaptations. The brain continually rewires itself for a more optimal configuration to solve problems. We propose a novel strategic synthesis algorithm for feedforward…

Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…

Recent advance in deep learning has led to the rapid adoption of machine learning-based NLP models in a wide range of applications. Despite the continuous gain in accuracy, backward compatibility is also an important aspect for industrial…

Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…