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Tag: artificial intelligence

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Macinchem Blog meetings

AI meetings in Cambridge

18 August 2025 chris

Two free meetings at the start of September. Full details here https://www.c-inf.net and on the 4th September The first event of Michaelmas term with two

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Macinchem Blog meetings

8th Artificial Intelligence in Chemistry Conference

21 February 202525 March 2025 chris

Abstract submission is now open for the 8th RSC-CICAG/BMCS Artificial Intelligence in Chemistry Meeting. Details of the meeting are here https://www.rscbmcs.org/events/aichem8/ You can submit abstracts

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Software Reviews

Looking at TabPFN

6 February 202517 February 2025 chris

TabPFN is a foundation model  trained on around 130,000,000 synthetically generated datasets that mimic “real world” tabular data. These datasets sampled dataset size and number

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Data Analysis Tools Hints and Tutorials Macinchem Blog Science Apps Software Reviews

TabPFN on Apple Silicon

31 January 202531 January 2025 chris

A recent paper published in Nature caught my eye, Accurate predictions on small data with a tabular foundation model by Hollmann et al., Here we present

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Structure-aware generative molecular design: from 2D or 3D?

20 January 202520 January 2025 chris

A very nice review of generative models for molecular design from Morgan Thomas. https://cheminformantics.blogspot.com/2024/12/structure-aware-generative-molecular.html Includes Jupyter notebooks for data and analysis.

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Macinchem Blog

RSC CICAG Distillate (formerly Newsletter) now available

15 January 202515 January 2025 chris

The CICAG Newsletter, which had its origins in the 1990s (when CICAG was two groups, the ‘Chemical Information Group’ and the ‘Computer Applications Subject Group’).

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Hints and Tutorials Macinchem Blog Science Apps

STOUT V2.0: SMILES to IUPAC name conversion using transformer models

31 December 202431 December 2024 chris

An interesting publication, using the IUPAC rules for naming compounds can be a challenge for for complex systems. This paper describes a transformer-based model https://doi.org/10.1186/s13321-024-00941-x

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Macinchem Blog

Apple Security Bounty for Private Cloud Compute

26 October 2024 chris

Apple are offering bounties for identification of vulnerabilities in their private cloud compute (PCC). PCC fulfills computationally intensive requests for Apple Intelligence, details are available

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Macinchem Blog

Feedback from 7th Artificial Intelligence in Chemistry Conference

22 October 202422 October 2024 chris

We have just got the results of the feedback from the 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry held at Churchill College in September.

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Macinchem Blog Uncategorised

Apple Intelligence an approach to AI privacy?

11 June 202411 June 2024 chris

This weeks WWDC gave details of upgrades to the various operating systems. Great to see the calculator make it to the iPad at last, the

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    UK registered micro, small or medium sized enterprise (SMEs) can apply for a share of up to £3.1 million to deliver feasibility studies for frontier artificial intelligence, and machine...

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    Clustering

    Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that once clustered you can...

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    Google Chrome Extension

    This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there is the option...
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