NSF Center for Computer-Assisted Synthesis
The NSF Center for Computer-Assisted Synthesis (C-CAS) is a Notre Dame-hosted, NSF Phase II Center for Chemical Innovation that develops open-source AI/ML tools, Bayesian optimization (EBDO+), and large language model methods to make synthetic chemistry predictable, serving academic researchers, undergraduate fellows, and industry collaborators across 13 partner universities.
- Company typePrivate
- Founded2019
- HeadquartersNotre Dame, United States
- Headcount1–10
- GTM typeB2B
- OfferingServices
What NSF Center for Computer-Assisted Synthesis does
The NSF Center for Computer-Assisted Synthesis (C-CAS) is an academic research center established in 2019 and hosted at the University of Notre Dame, funded under NSF grant CHE-2202693 as one of only seven Phase II NSF Centers for Chemical Innovation in the United States and the first in Indiana. The center's mission is to make synthetic chemistry more predictable by replacing intuition-driven, trial-and-error route design with quantitative, data-driven approaches that integrate synthetic chemistry, computational chemistry, and machine learning/AI.
C-CAS organizes its research around three thrusts: Data Mining and Integration (curating and expanding reaction datasets), Optimization and Machine Learning (Bayesian optimization, neural networks, and large language models for reaction prediction and condition optimization), and Molecule Synthesis Planning and Scoring (retrosynthetic planning and forward synthesis prediction). Notable open-source outputs include the EBDO+ Bayesian optimization web application (developed in collaboration with Bristol Myers Squibb), the ChemOrch LLM-powered chemistry tool, and the C2D open-source handbook for data chemistry. Research findings have been published in Nature, Science, and Nature Chemistry.
The center operates a non-commercial model: tools and protocols are shared through open-source clearinghouses and peer-reviewed publication. Its ecosystem comprises 13 partner universities (Notre Dame, UC Berkeley, MIT, Caltech, UCLA, Carnegie Mellon, University of Utah, Colorado State, and others, including the Data Chemist Network of primarily undergraduate institutions), a SURF undergraduate fellowship program (24 students in 2025 with $7,000 stipend plus $3,000 housing allowance), and semi-annual meetings that have grown from 56 to 81 participants between 2022 and 2024. Industry collaborators including IFF, Sanofi, Genentech, and Bristol Myers Squibb engage via presentations and applied research, while primary funding flows through the five-year, $20 million NSF Phase II award. The center's leadership includes Olaf Wiest (Director, Grace-Rupley Professor at Notre Dame), Nitesh Chawla (Frank M. Freimann Professor of Computer Science and Engineering, AAAI and AAAS Fellow), and Xiangliang Zhang (Associate Professor of Computer Science and Engineering).
NSF Center for Computer-Assisted Synthesis firmographics
Firmographics- Name
- NSF Center for Computer-Assisted Synthesis
- Legal name
- NSF Center for Computer Assisted Synthesis
- Website
- https://ccas.nd.edu
- Company type
- Private
- Founded year
- 2019
- Operating status
- Operating
- Headcount range
- 1–10 employees
- Short description
- The NSF Center for Computer-Assisted Synthesis (C-CAS) is a Notre Dame-hosted, NSF Phase II Center for Chemical Innovation that develops open-source AI/ML tools, Bayesian optimization (EBDO+), and large language model methods to make synthetic chemistry predictable, serving academic researchers, undergraduate fellows, and industry collaborators across 13 partner universities.
- Ownership category
- akta.pro rank
NSF Center for Computer-Assisted Synthesis industry classification
Industry- Product category
- Computational Chemistry Research
- NAICS
- Research and Development in Biotechnology (except Nanobiotechnology) (541714), Scientific Research and Development Services (5417), Software Publishers (5132)
- SIC
- Laboratory Analytical Instruments (3826), Services-Computer Processing & Data Preparation (7374)
- akta.pro primary industry
- Cheminformatics & Molecular Modeling / CADD (HLAGAJAE)
- akta.pro secondary industries
- AI/ML Platforms for Drug Discovery & Experiment Optimization (HLAGAJAO), CMC & Pharmaceutical Development (Formulation/Process/Analytical Development) (HLAIALAD)
Keywords
Where NSF Center for Computer-Assisted Synthesis is headquartered
LocationHeadquarters
- HQ city
- Notre Dame
- HQ country
- United States
- HQ region
- North America
Offices1 record
Markets served
NSF Center for Computer-Assisted Synthesis business model
Business model- GTM type
- B2B
- Offering type
- Services
Distribution channels5 records
Marketing channels11 records
NSF Center for Computer-Assisted Synthesis product offering
Product offeringCore offering
C-CAS develops quantitative, data-driven tools and protocols for computer-assisted synthesis planning using machine learning, Bayesian optimization, and large language models. The center helps chemists design and optimize synthetic routes, shifting the field from intuition-driven trial-and-error to predictive, data-driven science. Outputs are shared with the broader chemistry community through open-source clearinghouses, supported by the SURF undergraduate fellowship program and the Data Chemist Network of partner universities.
Product overview
C-CAS is a research center that functions as a unified platform for computer-assisted synthesis, consisting of three core research thrusts (Data Mining and Integration, Optimization and Machine Learning, Molecule Synthesis Planning and Scoring) supported by tools like the EBDO+ Bayesian optimization platform, the C2D open-source handbook, and ChemOrch LLM tools. The center also operates the SURF undergraduate fellowship program and the Data Chemist Network (DCN) to extend its reach across partner institutions. All tools and protocols are shared with the research community through open-source clearinghouses.
Differentiator
Problem solved
Functional benefit
Brands
- Data Chemist Network (DCN): A network of faculty with expertise in synthetic chemistry to science communication at institutions that typically do not participate in large research centers.
- SURF Program
Products and services
- EBDO+ Platform
- ChemOrch
- C2D Handbook
Quantifiable outcome
- Open-source software (EBDO+) available for reaction optimization
- +3 more outcomes
Companies that use NSF Center for Computer-Assisted Synthesis
Customer profileNamed customers4 records
Segments4 records
Ideal customer profiles3 records
NSF Center for Computer-Assisted Synthesis technology and API
TechnologyTechnology focussed Yes
API detail
- Has API
- No
- API docs
- API detail
Core technology
AI maturity
App detail
AI capability7 records
Feature6 records
NSF Center for Computer-Assisted Synthesis partnerships and signals
Strategic signalPartnerships
22 partnerships are on record, tiered industry partner and core.
- Genentechindustry partnerIndustry partner presenting at 2025 Fall Semi-Annual Meeting Series. Principal AI Scientist Richard Walroth presented on 'Optimization of Catalytic Transformations using Bayesian Optimization in Sparse Data Regimes'.
- Bristol Myers Squibbindustry partnerIndustry partner collaborating on EBDO+ platform development. Senior Scientist Kristine Golden presented on 'Enabling AI and Dataset Production across the Chemistry Enterprise at BMS' at 2025 meeting.
- IFF (International Flavors & Fragrances)industry partnerIndustry partner presenting at 2025 Fall Semi-Annual Meeting Series. IFF Technical Fellow Jack Bikker presented on 'Sniffing out smarter synthesis: Opportunities to innovate in scent molecule space'.
- Sanofiindustry partnerIndustry partner presenting at 2025 Fall Semi-Annual Meeting Series. Principal Scientist Xiao Li presented on 'Accelerating Drug Development Through Laboratory Automation and AI'.
- Bristol Myers Squibb (EBDO+ Collaboration)coreExternal partner collaborating with Doyle group to develop EBDO+, a platform for simultaneous optimization of multiple reaction parameters using Bayesian optimization. Available through open-source web application.
- Notre Dame (Host Institution)coreLead institution hosting C-CAS. Principal investigators include Olaf Wiest (Grace-Rupley Professor), Nitesh Chawla (Frank M. Freimann Professor of Computer Science and Engineering), and Xiangliang Zhang (Associate Professor of Computer Science and Engineering).
- UC BerkeleycorePartner institution with faculty including Richmond Sarpong (ACS Award winner, National Academy of Sciences member) and Dean Toste (Royal Society Fellow).
- MITcorePartner institution with faculty including Connor Coley (Camille Dreyfus Teacher-Scholar, AI2050 Fellow, received tenure).
- CaltechcorePartner institution with faculty including Hosea Nelson and Sarah Reisman (American Academy of Arts and Sciences member, Feynman Prize winner).
- UCLAcorePartner institution with faculty including Abby Doyle and Wei Wang. Hosted 2024 semiannual meeting.
- University of UtahcorePartner institution with faculty including Matthew Sigman (American Academy of Arts and Sciences member, Associate Dean for Research). Hosted 5th semiannual meeting in 2022.
- Carnegie Mellon UniversitycorePartner institution with faculty including Gabriel Gomes and Olexandr Isayev (Carl & Amy Jones Professor). Hosted 2025 semiannual meeting.
- Colorado State UniversitycorePartner institution with faculty including Robert Paton (Professor Laureate, Marshall Fixman & Branka Ladanyi Professor).
- American UniversitycoreDCN member institution with faculty including Raychelle Burks (Provost Associate Professor, Fulbright Award winner, IUPAC Division V President) and Santiago Toledo.
- College of the Holy CrosscoreDCN member institution with faculty including Andre Isaacs (Out to Innovate LGBTQ+ Educator of the Year).
- Pomona CollegecoreDCN member institution with faculty including Nicholas Ball (promoted to Professor, Henry Dreyfus Teacher-Scholar, Cambridge Fellowship).
- Colorado CollegecoreDCN member institution with faculty including Jessica Kisunzu (received tenure and promotion to Associate Professor).
- University of TennesseecoreDCN member institution with faculty including Ampofo Darko (promoted to Associate Professor).
- Saint Louis UniversitycorePartner institution and DCN member with faculty including Malkanthi Karunananda (Assistant Professor, inorganic/computational chemist).
- Kennesaw State UniversitycorePartner institution and DCN member with faculty including Carl Saint-Louis (Assistant Professor, multiple awards).
- Occidental CollegecorePartner institution with faculty including Raul Navarro (awarded tenure).
- Whitman CollegecorePartner institution participating in the C-CAS network.
Scale indicators8 records
Recent moves7 records
Expansion highlights6 records
NSF Center for Computer-Assisted Synthesis competitors and assessment
Company assessmentDirect peers
- BioSolveIT: BioSolveIT offers commercial cheminformatics and virtual screening tools (e.g., SeeSAR, infiniSee) with strong adoption in drug discovery. It is comparable to C-CAS as a developer of computer-aided chemistry software tools.
- Cradle Bio: Cradle applies ML to protein engineering and synthetic biology, including AI-guided sequence design and laboratory automation. It overlaps with C-CAS's work on ML-driven reaction and molecule design.
- PostEra: PostEra develops AI tools for medicinal chemistry, including synthesis planning via its Proximus platform and collaboration with Pfizer on antiviral discovery. It directly competes with C-CAS's retrosynthesis and reaction prediction research.
- OpenEye Scientific (Cadence Molecular Sciences): OpenEye develops molecular modeling and cheminformatics toolkits used for drug design. It is a comparable commercial peer in computational chemistry software and informatics platforms.
- ChemAxon: ChemAxon provides cheminformatics software, including structure handling, reaction databases, and computational chemistry tools used widely across pharma and academia. Its toolkit overlaps with C-CAS's open-source synthesis planning outputs.
- Valence Discovery: Valence Discovery (acquired by Lilly) built an AI platform for molecular design and synthesis planning, with direct overlap to C-CAS's computer-assisted synthesis mission and use of neural networks for chemistry.
- Iambic Therapeutics: Iambic (formerly Entasis) builds AI platforms for drug discovery including synthesis-aware design and experimental planning. Its technology focus is closely aligned with C-CAS's intersection of ML/AI and chemistry.
- Schrödinger: Schrödinger is a leading commercial computational chemistry and molecular simulation platform with overlapping coverage in retrosynthetic planning, reaction prediction, and AI-driven chemistry. It is the most directly comparable commercial peer to C-CAS's computer-assisted synthesis research thrusts.
Emerging players
- Insilico Medicine: Insilico Medicine uses AI for end-to-end drug discovery, including generative chemistry and synthesis planning. It overlaps with C-CAS's AI/ML-driven chemistry but is more focused on pharma pipeline development.
Broad incumbents
- Dotmatics (Revvity): Dotmatics (now part of Revvity) is a broad scientific informatics platform covering ELN, LIMS, and chemistry data. It is a larger incumbent serving the same chemistry R&D market that C-CAS's tools support.
Market position
Strengths4 records
Weaknesses4 records
Competitive moat5 records
Key risks5 records
Key highlights6 records
Customer concentration
NSF Center for Computer-Assisted Synthesis social profiles
Digital presenceNSF Center for Computer-Assisted Synthesis financial estimates
Financial estimateRevenue estimate
Valuation estimate
NSF Center for Computer-Assisted Synthesis leadership team
Management profileNumber of profiles
Profiles3 records
NSF Center for Computer-Assisted Synthesis funding detail
Funding detailFunding overview
Funding rounds
Investors
Funding detail is available on the Subscription and Enterprise plan.Contact sales →
NSF Center for Computer-Assisted Synthesis M&A and investment
M&A and investmentM&A
Investments
M&A and investment is available on the Subscription and Enterprise plan.Contact sales →
Frequently asked questions about NSF Center for Computer-Assisted Synthesis
What does NSF Center for Computer-Assisted Synthesis do?
C-CAS develops quantitative, data-driven tools and protocols for computer-assisted synthesis planning using machine learning, Bayesian optimization, and large language models. The center helps chemists design and optimize synthetic routes, shifting the field from intuition-driven trial-and-error to predictive, data-driven science. Outputs are shared with the broader chemistry community through open-source clearinghouses, supported by the SURF undergraduate fellowship program and the Data Chemist Network of partner universities.
Is NSF Center for Computer-Assisted Synthesis a public or private company?
NSF Center for Computer-Assisted Synthesis is a private company. It is classified as nonprofit foundation owned and is currently operating.
When was NSF Center for Computer-Assisted Synthesis founded?
NSF Center for Computer-Assisted Synthesis was founded in 2019. It employs 1 to 10 people.
Where is NSF Center for Computer-Assisted Synthesis based?
NSF Center for Computer-Assisted Synthesis is headquartered in Notre Dame, United States, in the North America region.
Who are NSF Center for Computer-Assisted Synthesis's main competitors?
Direct peers on record are BioSolveIT, Cradle Bio, PostEra, OpenEye Scientific (Cadence Molecular Sciences), ChemAxon, Valence Discovery, Iambic Therapeutics and Schrödinger. Insilico Medicine is listed as an emerging player. Dotmatics (Revvity) is listed as a broad incumbent.
Does NSF Center for Computer-Assisted Synthesis have an API?
No public API is recorded for NSF Center for Computer-Assisted Synthesis.
What industry is NSF Center for Computer-Assisted Synthesis in?
NSF Center for Computer-Assisted Synthesis's product category is Computational Chemistry Research. Its primary akta.pro industry code is HLAGAJAE, Cheminformatics & Molecular Modeling / CADD, with a secondary code of HLAGAJAO, AI/ML Platforms for Drug Discovery & Experiment Optimization. Its NAICS code is 541714 and its SIC code is 3826.