Tag Archives: AI in Chemistry

What the heck are TPUs?

I recently became curious about TPUs, a specialised hardware for training Machine- and Deep-Learning models, where TPU stands for Tensor Processing Unit. This fancy chip can provide very high gains for anyone aiming to perform really massive parallelisation of AI tasks such as training, fine-tuning, and inference.

In this blog post, I will touch on what a TPU is, why it could be useful for AI applications when compared to GPUs and briefly discuss associated opportunity costs.

What’s a TPU?

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Graphormer: Merging GNNs and Transformers for Cheminformatics

This is my first OPIG blog! I’m going to start with a summary of the Graphormer, a Graph Neural Network (GNN) that borrows concepts from Transformers to boost performance on graph tasks. This post is largely based on the NeurIPS paper Do Transformers Really Perform Bad for Graph Representation? by Ying et. al., which introduces the Graphormer, and which we read for our last deep learning journal club. The project has now been integrated as a Microsoft Research project.

I’ll start with a cheap and cheerful summary of Transformers and GNNs before diving into the changes in the Graphormer. Enjoy!

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5th Artificial Intelligence in Chemistry Symposium

The lineup for the Royal Society of Chemistry’s 5th “Artificial Intelligence in Chemistry” Symposium (Thursday-Friday, 1st-2nd September 2022) is now complete for both oral and poster presentations. It really is a fantastic selection of topics and speakers and it is clear this event is now a highlight of the scientific calendar. Our very own Prof. Charlotte M. Deane, MBE will be giving a keynote.

5th RSC-BMCS/RSC-CICAG Airtificial Intelligence in Chemistry Symposium, 1st-2nd September, Churchill College, Cambridge + Zoom broadcast.

It marks a return to in-person meetings: it will be held at Churchill College, Cambridge, with a conference dinner at Trinity Hall.

More details are here: https://www.rscbmcs.org/events/aichem22/.

Registration for in person attendance is open until Monday 29th August 17:00 (BST).

It is also possible to register for virtual attendance; the meeting will be broadcast on Zoom.