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Discovery & Synthesis Chemputer: An intelligent universal system for automated chemical synthesis and discovery across different hardware and scales

Award Number: UG3TR004136
ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES
OPDIV: NIH
AWARD CLASS: COOPERATIVE AGREEMENT
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

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Project Summary In this supplement to the collaborative project initiated between the Digital Chemistry Group at the University of Glasgow and The NCATS ASPIRE laboratory we will deepen the integration of the ¿DL chemical programming language with the Open Reaction Database (ORD) as well as integrating Large Language Model (LLM)-based AI approaches into the generation of ¿DL procedures directly from retrosynthetic analyses of target compounds. This work will be accomplished during the term of the original grant. Two specific aims are proposed: 1. Develop a ¿DL to ORD bridge which can be instantiated on a chemputer-based physical synthesis platform. (Coley Lab collaboration); 2. Integrate large language models (LLMs) within the Chemical Description Language (¿DL) framework to generate develop and interface ¿DLs for closed-loop active learning infrastructures (Chopra Lab collaboration). These aims will be developed over the term of the funding in a highly integrated and collaborative working modus operandi. For specific aim one we will develop a set of converters bridging the three stages of the experimental life cycle: planning, execution, and reporting. This is achieved by integrating the planning and reporting stages, which can be fully represented by the structured data schema of the ORD, with the central stage of execution, which is fully expressible in ¿DL. These converters will include some level of inference, through heuristics or otherwise, to fill in procedural details that might not be explicitly defined in the original plan. They can also validate if a plan can be executed in a particular lab in terms of hardware compatibility. We will realize such converters as open-source software tools and test these tools on a chemputer hardware platform for a set of benchmark reactions. For specific aim two we will develop an extension to our Natural Language Processing (NLP) approach to ¿DL procedure generation by using generated data sets to train a LLM AI system to be able to produce ¿DL instruction files directly from retrosynthetic analysis of a desired molecular structure. This will be accomplished by building a custom set of LLM agents designed to utilize the ¿DL NLP model to interpret and write valid ¿DL code based on user input. By integrating these with the ¿DL blueprints which are being developed for benchmark reactions as part of the NCATS ASPIRE collaboration, these ¿DL instructions can then be generated from automated retrosynthetic analysis of a given molecule, or class of molecules even if the suggested reactions do not yet exist in the chemical literature. We will produce specifications for a further LLM based AI system to interpret the data generated by automatic analysis and to suggest new subsequent experiments based on a pre-defined fitness function optimization (for example yield or purity of products) which can be defined experimentally in the automated system.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2024 ( Subtotal = $8,631 )
2024	2023	UNIVERSITY OF GLASGOW COURT	UNIVERSITY AVENUE	GLASGOW	LANARKSHIRE			GBR	National Center for Advancing Translational Sciences	000	2	11/3/2023	SUPPLEMENT FOR EXPANSION	$8,631
														Subtotal = $8,631

Issue Date FY: 2023 ( Subtotal = $881,577 )
2023	2023	UNIVERSITY OF GLASGOW COURT	UNIVERSITY AVENUE	GLASGOW	LANARKSHIRE			GBR	National Center for Advancing Translational Sciences	000	2	6/9/2023	NON-COMPETING CONTINUATION	$673,055
2023	2023	UNIVERSITY OF GLASGOW COURT	UNIVERSITY AVENUE	GLASGOW	LANARKSHIRE			GBR	National Center for Advancing Translational Sciences	001	2	9/14/2023	SUPPLEMENT FOR EXPANSION	$208,522
														Subtotal = $881,577

Issue Date FY: 2022 ( Subtotal = $704,735 )
2022	2022	UNIVERSITY OF GLASGOW COURT	UNIVERSITY AVENUE	GLASGOW	LANARKSHIRE			GBR	National Center for Advancing Translational Sciences	000	1	6/1/2022	NEW	$704,735
														Subtotal = $704,735

Grand Total All Awards = $1,594,943

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Discovery & Synthesis Chemputer: An intelligent universal system for automated chemical synthesis and discovery across different hardware and scales

Award Number: UG3TR004136

ORGANIZATION: NATIONAL CENTER FOR ADVANCING TRANSLATIONAL SCIENCES

OPDIV: NIH

AWARD CLASS: COOPERATIVE AGREEMENT

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

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