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Tag: artificial intelligence

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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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Macinchem Blog Science Apps

AlphaFold 3 is out, but….

10 May 202410 May 2024 chris

When AlphaFold was originally published by Google/Deepmind it was a step change in predicting protein 3D structures and it sparked an upsurge in activity around

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Macinchem Blog

Apple’s Knowledge Navigator

1 May 20241 May 2024 chris

Whilst everyone is waiting for the WWDC 2024 and the latest plans from Apple to integrate more “AI”. I thought it might be amusing to

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Macinchem Blog

OpenELM: An Efficient Language Model Family with Open-source Training and Inference Framework

26 April 202426 April 2024 chris

Apple have just released OpenELM, a family of Open-source Efficient Language Models. https://huggingface.co/apple/OpenELM

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Data Analysis Tools Macinchem Blog

ReALM: Reference Resolution As Language Modeling

2 April 2024 chris

A new Apple preprint has appeared on Arxiv. https://arxiv.org/pdf/2403.20329.pdf Reference resolution is an important problem, one that is essential to understand and success- fully handle

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    I'm in London for the RSC BMCS committee meeting. Looking around Burlington House I'm reminded what a great venue this is for scientific meetings. The next one I'll be at is Analyticode 2006 on 16 March 2026 www.rsc.org/events/detai.... Still time to register.
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    Using t-SNE to provide an interactive visualisation

    t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    SpaceLightN

    SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints methods such as the...

    https://macinchem.org/2026/03/02/spacelightn/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development. 

    https://macinchem.org/2026/03/02/apply-to-lead-a-strategic-research-lab-dedicated-to-fundamental-artificial-intelligence-ai-development/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Fortran on a Mac

    I've updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple...

    https://macinchem.org/2026/02/28/fortran-on-a-mac-3/

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