Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing
Nature Communications, 2023. [All Versions]. Retrosynthesis planning, the process of identifying a set of available reactions to synthesize the target molecules, remains a major challenge in organic synthesis. Recently, computer-aided synthesis planning has gained renewed…
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Artificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge pubs.acs.org
Journal of the American Chemical Society, 2024. [All Versions]. The development of AI synthesis planners trained solely on reaction-example-data has stagnated and is not on par with the performance of “hybrid” algorithms combining AI with expert knowledge. This Perspective…
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Balancing autonomy and expertise in autonomous synthesis laboratories nature.com
Nature Computational Science, 2025. [All Versions]. Autonomous synthesis laboratories promise to streamline the plan–make–measure–analyze iteration loop. Here, the authors comment on the barriers in the field, the promise of a human on-the-loop approach, and strategies for…
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Inferring experimental procedures from text-based representations of chemical reactions nature.com
Nature Communications, 2021. [All Versions]. This paper presents data-driven models for predicting the entire sequence of synthesis steps starting from a textual representation of a chemical equation, for application in batch organic chemistry.
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A human-machine interface for automatic exploration of chemical reaction networks nature.com
Nature Communications, 2024. [All Versions]. Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an exploration of all potentially…
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An integrated self-optimizing programmable chemical synthesis and reaction engine nature.com
Nature Communications, 2024. [All Versions]. Robotic platforms for chemistry are developing rapidly but most systems are not currently able to adapt to changing circumstances in real-time. This paper presents a dynamically programmable system capable of making, optimizing, and…
AGI & CoCoSci › Papers > Science Logology > AI Assisted Research: “Nature Communications, 2023. [All Versions]. Retrosynthesis planning, the process of identifying a set of available reactions to synthesize the target molecules, remains a major challenge in organic synthesis. Recently, computer-aided synthesis planning has gained renewed…”