Highlights of ACS Fall 2026, August 23-27, 2026 Part 1 Mon. Aug. 24 2026

Highlights of ACS Fall 2026, August 23-27, 2026 [The post below is a copy of the one posted on Aug.24, 2026 at the PIUG Community Discussion Forum]

 

See Meeting Program (CHAL & CINF symposia, etc.)

 

Part 1 Mon. Aug.  24 2026, 

 Symposia

CINF : AI and Research Data Management: Opportunities and Benefits (AM); Extrapolative and Experimentally Validated AI Models in Drug Discovery, AM & PM; CINF Progress with Standards in Chemistry: From Analog to Digital , PM, Sci-Mix, 8:00 PM CDT

I&EC/POLY Data Analytics and AI: Polymers, Chemistry, and Manufacturing, AM

Presentations: 

CINF AI and Research Data Management: Opportunities and Benefits, 8/24, AM session

4539357 - Envisaging the future of patent-extracted Chemistry in PubChem. Christopher Southan, CDD Vault

PubChem patent-extracted chemistry has reached ~50 million compounds by 2026 and indexed against 83 million documents with three currently active automated extraction submitters (~CID counts in millions) SureChEMBL (31), WIPO PATENSCOPE (23), Google Patents (21) [ceased in 2026] However, these sources are strikingly divergent in the structures they pull out from the same patent document corpus with a 3-way consensus below 10 million. …

Add. info: Southan, C., 2026. SureChEMBL as part of the patent-extracted chemistry “big bang” in PubChem, (slides 16 p., video , 16:19) at 2nd ChEMBL User Group Meeting, Hinxton, UK, 10 - 11 Jun 2026;  Patent-extracted chemistry in PubChem. May 2026 (update). Bio to Chem. Blog URL l (accessed 8.21.26).

Search Query for unique CID in Pubchem Compound: "SureChEMBL" [SRC] OR "PATENTSCOPE (WIPO)" [SRC] OR "Google Patents" [SRC] OR "SCRIPDB"[SRC] OR "IBM"[SRC] OR "NextMove Software" [SRC] OR "BindingDB" [SRC]: 50188849 as of 8/23/2026, 94% from the first 3. (Compare to 101320838 SIDs [submitted substances , if search in Pubchem Substance)

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CINF Extrapolative and Experimentally Validated AI Models in Drug Discovery, 8/24, AM & PM

 4530163 - Introducing chemical novelty into AI models with trillions+ of synthetically accessible compounds. Kortney Melancon, Alexander Neumann, Raphael Klein, and Christian Lemmen, BioSolveIT GmbH

… In order to generate truly new, patentable structure beyond known actives, AI approaches need to be complemented with additional concepts to reach the required confidence threshold… Different notions of chemical similarity, including substructure matching, molecular fingerprints, and fuzzy pharmacophores, can add new dimensions of freedom to AI workflows and help overcome chemical monotony. Through two case studies, we illustrate how orthogonal searches in Chemical Spaces can be used to identify novel scaffolds.

Add. Info: Klein, R., Jung, S., Neumann, A., et al., 2026. Strategies for Identifying Molecules of Interest in Large Chemical Spaces. J. Chem. Inf. Model. 66 (14), 8251–8268. https://doi.org/10.1021/acs.jcim.6c01496; Neumann, A., Jan 29, 2026. Why AI Can’t Produce Novelty: How to Build Workflows for IP Generation, BioSolveIT Tutorials. (54:18), https://www.youtube.com/watch?v=Q7sn-DCNC9c

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I&EC/POLY Data Analytics and AI: Polymers, Chemistry, and Manufacturing, 8/24, AM

4540781 - Agentic AI for polymer chemistry enabled by trusted scientific knowledge. Valentina Eigner Pitto, CAS

This lecture will describe how CAS is advancing materials science by developing agentic AI systems that integrate curated, structured, and trusted chemical knowledge. … across polymer chemistry data to support literature analysis, synthesis exploration, and experimental decision making. … emerging opportunities and remaining challenges in building reliable, scalable AI systems augmenting expertise in polymer and materials R&D

Add. Info: CAS. Custom-curated training data for AI models. Case Study. Feb. 2025, 2 p. [specific and targeted datasets from CAS  with related materials and device properties]

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4538164 - Mapping the global polymer innovation landscape: AI-driven analytics reveal emerging trends and translation pathways . Jeremy Krogman, CAS, Xudong Huang, PetroChina (Shanghai) Advanced Materials Research Institute; Bhuvaneshwari Baranwal, ACS International India Pvt. Ltd, et. al.

…We demonstrate how AI and NLP applied to nearly one million polymer-related publications (2015-2025) from the CAS Content Collection™ over 200 emerging journal topics and 1,000 patent topics, Comparing journal and patent landscapes illuminates which breakthrough materials show strong academic interest but limited commercialization versus technologies approaching market deployment. Key findings … (4) emerging polymer classes in energy storage, flexible electronics, and sustainable materials.

Add. info: CAS Science Team, 2026. Polymer frontiers: new report explores emerging innovations. CAS insights. URL https://www.cas.org/resources/cas-insights/polymer-frontiers; PetroChina (Shanghai) Advanced Materials Research Institute, CAS, Polymer Frontiers: A Comprehensive Data-Driven Analysis of Emerging Trends. July 2026, 184 p.

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CINF Progress with Standards in Chemistry: From Analog to Digital, 8/24, PM

4548855 - Chemical language of science: Standardized articulation of chemistry through the International Union of Pure and Applied Chemistry. Helen Lawlor, IUPAC, and Leah McEwen,Cornell University

This presentation provides a concise overview of the role and impact of the IUPAC as a global expert-driven scientific organization in establishing a standard scientific language for chemistry through a century of development in chemical nomenclature, terminology, symbols, and data representation.

Add. info: Lawlor, B.( 21 March 2019). Creating a Common Language for Chemistry: IUPAC’s Role - Past, Present, and Future and A Common Language for Chemistry and More, IUPAC 100 Stories; Hepler-Smith, E., McEwen, L., 2019. A Century of Nomenclature for Chemists and Machines. Chemistry International 41(3), 46–49. https://doi.org/10.1515/ci-2019-0315; Leigh, J. (25 Sep 2018)  Nomenclature Notes . IUPAC 100 Stories

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4542906 - IUPAC gold book: Analog to digital and beyond. Stuart Chalk, Ph.D., University of North Florida 

In 1987, Victor Gold brought the definitions in IUPAC Recommendations into one volume, the IUPAC Compendium of Chemical Terminology or "The Gold Book". In 1997 Alan McNaught spearheaded the second edition which paved the way for the first digital version of the compendium in 2006. Current state and future development plans of the IUPAC Gold Book would be discussed

Add. info: Chalk, S., McEwen, L., 2023. The IUPAC Gold Book: A Compendium of Chemical Terminology. NFDI4Chem. Ontology Workshop October 11th, 2023, 15 p.; Chalk, S. (29 July 2019)  The IUPAC Gold Book: Toward a Chemical Ontology for the Next 100 Years of Chemistry IUPAC 100 Stories; IUPAC Compendium of Chemical Terminology (Web 2.0 Version, Updated July 1st, 2019) ; IUPAC Compendium of Chemical Terminology - the Gold Book (2009, First Digital Edition, Internet Archive); Chalk, S., Kaiser, J., 2021-. Joint Subcommittee on the IUPAC Gold Book [Aims, Projects and Activity Reports]. IUPAC.

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4542511 - Ambiguous chemical nomenclature: The abuse of IUPAC recommendations, and the representation of under-specified names as Markush-like queries. Roger Sayle and John Mayfield, NextMove Software Limited 

An …cheminformatics challenge is dealing with the common occurance of IUPAC-like names, that are underspecified, typically by omitting (and sometimes assuming) locants: "dimethylbenzene" (or xylene)… "phenyl substituted imidazotriazinones", "polychlorinated biphenyls" and "azaindolesulfonamides"…. In this talk, we describe how advanced representations for Markush structures, such as ChemAxon's extended SMILES, can be used to encode/capture this ambiguity, in forms that can either be enumerated or used as search queries.

Add. Info: Mayfield, J., Sayle, R. Name To Markush: Generic chemical searches made easy.[53 p.] Presented at RSC CICAG Chemical Structure Representations Meeting 2026. London., 8 Apr 2026.; Blakey, M., Mayfield, J., Sayle, R., NextMove Software Ltd, Aug. 20, 2025. Advanced chemical querying: Generic structural searches from IUPAC nomenclature. Poster Board #701 ACS Fall 2025. Aug. 17-21, 2025, Washington, D.C.; Akhondi, S.A., Muresan, S., Williams, A.J., Kors, J.A., 2015. Ambiguity of non-systematic chemical identifiers within and between small-molecule databases. J Cheminform 7(1), No. 54 (10 p,). https://doi.org/10.1186/s13321-015-0102-6

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.4542258 - InChI: From McNaught to now. Jonathan Goodman, University of Cambridge and Gerd Blanke, InChI Trust

The InChI is a fluorishing enterprise with many different projects and working groups improving and extending the initial standard. Alan McNaught was instrumental to initiating and taking forward the InChI project. In this presentation, we will outline the current scope of the InChI initiative, highlighting recent progress in expanding the capabilities of the identifier and the growing range of applications built upon the core InChI framework (inorganic chemistry and complex molecule-based domains), … … InChI is evolving …enabling more comprehensive and interoperable representation of the full diversity of chemical structures.

Add. info: InChI - extending the standard,.[InChI Project Groups]. InChI Trust.; IUPAC. Subcommittee on the IUPAC International Chemical Identifier, 2022 ;Goodman, J.M., Blanke, G., 2024. InChI: what is it and what will it be? | Poster Board #102.(abstract) ACS Fall 2024 Meeting, Aug, 21, 2024;Blanke, G., Lange, F., Herres-Pawlis, S., Goodman, J.M., 2024. Dynamic InChI: Canonical, unique and on-the-fly. ACS Fall 2024 Meeting, Aug, 21, 2024 (Slides, 24 p.); Blanke, G., et al. 2024. InChI for inorganic chemists: Organometallics and molecular inorganics [a Poster Board #103.(abstract). ACS Fall 2024 Meeting, Aug, 18, 2024; Kattineh, A., Goodman, J.M., 2022. InChI for sets of molecules and variable structures. ACS Fall 2022 Meeting, August 21, 2022; NFDI4Chem video playlist (~30 min each): Basics of InChI; InChI for Organometallics and Inorganics; RInChI; StereoInChI; MInChI – InChI for Mixtures (all 2021); News from the InChI (2022); News from the InChI (2024)

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4543485 - InChI today: All the new stuff! Gerd Blanke, InChI Trust, Jonathan Goodman, University of Cambridge

The second talk in memoriam of Alan McNaughts InChI work is devoted to the most recent updates in the InChI development including the introduction of continuously available test facilities for upcoming releases, the handling of enhanced stereochemistry of organic molecules and the improved identifiers for molecular inorganics that will include the description of higher order polyhedrons.

See also: InChI Web Demo; Herres-Pawlis, S., [Technical InChI Meeting at RWTH Aachen Highlights March 25–26, 2026]. LinkedIn. Apr. 4, 2026 and Next steps in InChI taken. NFDI4Chem Blog Apr. 22, 2026; Blanke, G., Herres-Pawlis, S., Shaping the Future of InChI: Technical Meeting at RWTH Aachen, July 22-23, 2025 - InChI Trust, 14 August 2025; Herres-Pawlis, S., 2025. InChI: Molecular Inorganics now as prototype. NFDI4Chem Blog, Apr. 28, 2025; Blanke, G., et al. 2025. Making the InChI FAIR and sustainable while moving to inorganics. Faraday Discuss. 256, 503–519. https://doi.org/10.1039/d4fd00145a; Blanke, G., et al. 2025. Molecular inorganics in the next generation of the IUPAC International Chemical Identifier (InChI). ACS Fall 2025 Meeting, August 18, 2025; Blanke, G., Yerin, A., Goodman, J.M., Khan, N., Herres-Pawlis, S., Polymers and the IUPAC International Chemical Identifier (InChI). ACS Fall 2025 Meeting, August 18, 2025; Blanke, G., et al. 2024. Status of the InChI development. July 24,2024, 45 p.

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4541330 - Data integration and standardization strategies in PubChem. Sunghwan Kim and Evan Bolton, National Center for Biotechnology Information

For the accurate identification and consolidation of data referring to the same chemical entities. PubChem employs multiple approaches, including chemical structure standardization (unique chemical structures from depositor-provided chemical data) and crowd-voting-based synonym filtering (which cleans chemical name-structure associations). A recently introduced data collection RefChem, disambiguates related but distinct chemical records, and organizes information on chemicals with non-discrete structures. PubChem also integrates the symbol nomenclature for glycans (SNFG), which is the standard graphical representation of glycan structures recommended for scientific publication

Add. info: Kim, S., Yu, B., Li, Q., Bolton, E.E., 2024. PubChem synonym filtering process using crowdsourcing. J Cheminform 16, 69 https://doi.org/10.1186/s13321-024-00868-3; Hähnke, V.D., Kim, S. & Bolton, E.E. PubChem chemical structure standardization. J Cheminform 10 (1), 36 (2018). https://doi.org/10.1186/s13321-018-0293-8; RefChem (Data set) and RefChem (Data organization); PubChem, Symbol Nomenclature for Glycans (SNFG) (Oct. 15, 2015, Last updated: Feb, 26, 2024)

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4535442 - Reaction data landscape: Are we ready for the AI era? Benjamin Deadman, Open Reaction Database

This talk will take the audience on a historical tour of how chemical reactions have been communicated and provide insights into Open Reaction Database (ORD)  and the current landscape of reaction data formats and repositories, highlight some collaborative efforts which are being made to facilitate the exchange of reaction data.

Add. info: Deadman, B., Management of Reaction Data with the Open Reaction Database, ChemSpider Webinar 2: Data storage and management, May 19th, 2026. (recording (15:50-30:36)  slides, 14 p.)

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CINF Sci-Mix, 8:00 PM - 10:00 PM CDT

4542390 - InChI today: is there anything it cannot do? | Poster Board #1391 Jonathan Goodman, University of Cambridge, and Gerd Blanke, InChI Trust

The current limitations of the project are being addressed by a variety of working groups which are taking the InChI beyond its current applicability domain, which is focussed on organic and medicinal chemistry, to include realistic uncertainty in structural definition, inorganic systems and applications built on the core InChI functionality

Add. info: InChI - extending the standard,.[InChI Project Groups]. InChI Trust.( Extension project groups: Organometallics/Inorganics, Extended Stereochemistry, Tautomers; Isotopologues; Markush; Large Molecules; Application project groups: Nanomaterials; Mixtures; Reactions, etc.); Goodman, J.M., Blanke, G., 2024. InChI: what is it and what will it be? | Poster Board #102.(abstract) ACS Fall 2024 Meeting, Aug, 21, 2024