NSF center for computer-assisted synthesis

Active Cooperative Agreement Awarded Last action

Award ID
2202693
Recipient
Awarding agency
Obligated
$15,600,000

Award facts

Assistance listing
47.049 Mathematical and Physical Sciences
Completion date 84% complete
Place of performance
Notre Dame, IN 46556, USA

Award details come from USAspending.gov.

Description

As the agency reported it.

Abstract
The NSF center for computer assisted synthesis (CCAS) is a nexus of collaboration, innovation, and education that brings together data science and chemical synthesis. The highly interdisciplinary CCAS team, composed of synthetic organic chemists, computational chemists, and computer scientists, is developing data science tools and computational workflows that will likely shape the future of synthetic chemistry and the fields IT enables, such as medicine, materials science, and energy research. This site?S impacts are being further amplified by an extensive network of academic, industrial and non-profit partners and research centers, and its data chemistry tools are being shared with the research community through open-source clearinghouses. All of this provides CCAS with a unique opportunity to develop, exchange, and evaluate ideas in the field of data chemistry, and its shared tools and training will empower students, practicing chemists, and the chemical industry to effectively apply data science to their own chemical research. Led by organic chemists at every stage, CCAS focuses on use-inspired data science research that drives the development of new data types and machine learning (ML) methods that enable the discovery of novel reactions and yield new scientific insights. The four scientific thrusts include (I) developing effective ML tools for optimizing chemical reactions, (II) gaining mechanistic understanding through interpretable statistical models and electronic structure calculations, (III) predicting reaction outcomes to anticipate and discover new reactivity and (IV) integrating these tools for the efficient planning and execution of multistep syntheses of complex molecules. To accomplish these goals, three themes are interwoven into each of the thrusts: (a) new structured data types that are amenable to high-throughput experimentation and predictive models from the ground up, going beyond the information from commonly used databases, (B) molecular and reaction representations that bridge descriptor-based and structure-based deep learning paradigms, and (C) algorithms specifically designed for the low data regimes prevalent throughout chemistry. Through these integrated research themes and thrusts, CCAS constructs and shares data chemistry platforms that are expected to enable chemists to tackle ambitious challenges that the field is currently under-equipped to pursue. The data chemistry platform also will open up new opportunities in undergraduate and graduate education, and through partnerships with the data chemists network and research opportunities for chemists with disabilities, CCAS seeks to broaden the participation of researchers from underrepresented groups. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the foundation's intellectual merit and broader impacts review criteria.

Transactions

Action Obligated Date
Amendment $3,800,000
Amendment $3,800,000
Amendment $0
Amendment $0
Amendment $4,000,000
Original award $4,000,000

Subawards

Subrecipient Amount Awarded
American University G oals and Outcomes G oal 1: Establish a new research branch focused on designing and synthesizing bioinspired transition metal catalysts for applications in… $58,288
CSU Fullerton Auxiliary Services Corporation Research Context and Motivation: Remediation of perfluoroalkyl substances (PFAS), colloquially known as “forever chemicals”, is a pressing environmental… $50,000
Occidental College Project Description: The Pd-catalyzed decarboxylative allylic alkylation (DAA) reaction has emerged as a robust tool to selectively forge sp³-sp³… $120,353
University Of Tennessee Description: Understanding and developing axial coordination as a control element on Rh(II) paddlewheel complexes for carbene transfer reactions is… $165,379
University Of Utah Our efforts towards this project will be multifold: 1) we will adapt computational feature generation workflows describing physical organic representations of… $848,687
University Of California, LOS Angeles Researchers at UCLA will perform experiments in medium- or high-throughput experimentation, including in collaboration, to generate training, validation and… $1,343,025
University Of California, LOS Angeles Researchers at UCLA will perform experiments in medium- or high-throughput experimentation, including in collaboration, to generate training, validation and… $1,018,500
California Institute Of Technology REISMAN: Sarah Reisman provides expertise in the natural product synthesis, the development of new transition-metal catalyzed reactions, and the development… $2,172,000
Colorado State University CSU will be performing computational modeling of reactions using DFT and semi-empirical calculations. This will involve mechanistic studies with density… $956,588
The Regents Of The University Of California SARPONG: The Sarpong group will generate synthetic pathways for the total synthesis of natural products and carry out these syntheses in the laboratory. The… $1,738,000
Massachusetts Institute Of Technology This proposal will establish the NSF Center Computer-Aided Synthesis as a Phase II Center for Chemical Innovation. CCAS aims to develop, apply, and popularize… $1,053,500
Carnegie-Mellon University ISAYEV: The group of co-investigators from CMU led by Prof. Isayev will conduct high-throughput quantum mechanical calculations for molecules and synthetic… $1,797,137
Show all 12

Quick answers

Who received award 2202693?

2202693 was awarded to University Of Notre Dame DU Lac by Division of Chemistry (National Science Foundation) on August 2, 2022.

How much is award 2202693 worth?

$15,600,000 has been obligated on 2202693.

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