相关论文: Retrieval-Retro: Retrieval-based Inorganic Retrosy…

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…

A major obstacle to the realization of novel inorganic materials with desirable properties is the inability to perform efficient optimization across both materials properties and synthesis of those materials. In this work, we propose a…

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…

Retrosynthesis planning, essential in organic synthesis and drug discovery, has greatly benefited from recent AI-driven advancements. Nevertheless, existing methods frequently face limitations in both applicability and explainability.…

In addition to the forward inference of materials properties using machine learning, generative deep learning techniques applied on materials science allow the inverse design of materials, i.e., assessing the…

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models…

Retrosynthesis, of which the goal is to find a set of reactants for synthesizing a target product, is an emerging research area of deep learning. While the existing approaches have shown promising results, they currently lack the ability to…

Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property prediction paradigm into…

Prompt learning approaches have made waves in natural language processing by inducing better few-shot performance while they still follow a parametric-based learning paradigm; the oblivion and rote memorization problems in learning may…

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…

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…

In this paper, a new non-search based synthesis algorithm for reversible circuits is proposed. Compared with the widely used search-based methods, our algorithm is guarantied to produce a result and can lead to a solution with much fewer…

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…

De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizable molecules using a proxy for synthetic accessibility.…

We present an attention-based Transformer model for automatic retrosynthesis route planning. Our approach starts from reactants prediction of single-step organic reactions for given products, followed by Monte Carlo tree search-based…

Retrosynthesis, the process of deconstructing a target molecule into simpler precursors, is crucial for computer-aided synthesis planning (CASP). Widely adopted tree-search methods often suffer from exponential computational complexity. In…

People enjoy food photography because they appreciate food. Behind each meal there is a story described in a complex recipe and, unfortunately, by simply looking at a food image we do not have access to its preparation process. Therefore,…

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…

Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…

Generating new molecules with specified chemical and biological properties via generative models has emerged as a promising direction for drug discovery. However, existing methods require extensive training/fine-tuning with a large dataset,…