Understanding positional encoding in Transformers

Transformers are a very popular architecture in machine learning. While they were first introduced in natural language processing, they have been applied to many fields such as protein folding and design.
Transformers were first introduced in the excellent paper Attention is all you need by Vaswani et al. The paper describes the key elements, including multiheaded attention, and how they come together to create a sequence to sequence model for language translation. The key advance in Attention is all you need is the replacement of all recurrent layers with pure attention + fully connected blocks. Attention is very efficeint to compute and allows for fast comparisons over long distances within a sequence.
One issue, however, is that attention does not natively include a notion of position within a sequence. This means that all tokens could be scrambled and would produce the same result. To overcome this, one can explicitely add a positional encoding to each token. Ideally, such a positional encoding should reflect the relative distance between tokens when computing the query/key comparison such that closer tokens are attended to more than futher tokens. In Attention is all you need, Vaswani et al. propose the slightly mysterious sinusoidal positional encodings which are simply added to the token embeddings:

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Conference feedback: AI in Chemistry 2023

Last month, a drift of OPIGlets attended the royal society of chemistry’s annual AI in chemistry conference. Co-organised by the group’s very own Garrett Morris and hosted in Churchill College, Cambridge, during a heatwave (!), the two days of conference featured aspects of artificial intelligence and deep machine learning methods to applications in chemistry. The programme included a mixture of keynote talks, panel discussion, oral presentations, flash presentations, posters and opportunities for open debate, networking and discussion amongst participants from academia and industry alike. 

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Antibody Engineering & Therapeutics Europe 2024

Back in June this year, I went to Amsterdam to give a talk at “Antibody Engineering & Therapeutics Europe 2024”. I had a great time at the conference, and it presented many opportunities to gain some insights into research that is directly relevant to me, as well as research to broaden my horizons a little beyond the CDR loops. While I would love to go through all the fantastic talks, I’m opting to give some takeaways on only a subset:

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SSH, the boss-fight level: Jupyter notebooks from compute nodes

Secure shell (SSH) is an essential tool for remote operations. However, not everything with it is smooth-sailing. Especially, when you want to do things like reverse–port-forwarding via a proxy-hump or two a Jupyter notebook to your local machine from a compute node on a no-home container . Even if it sounds less plausible than the exploits on Mr Robot, it actually can work and requires zero social-engineering or sneaking in server rooms to install Raspberry Pis while using a baseball cap as a disguise.

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Conference feedback — with a difference

At OPIG Group Meetings, it’s customary to give “Conference Feedback” whenever any of us has recently attended a conference. Typically, people highlight the most interesting talks—either to them or others in the group.

Having just returned from the 6th RSC-BMCS / RSC-CICAG AI in Chemistry Symposium, it was my turn last week. But instead of the usual perspective—of an attendee—I spoke briefly about how to organize a conference.

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Deploying a Flask app part I: the gunicorn WSGI server

Last year I wrote a post about deploying Flask apps with Apache/mod_wsgi when your app’s dependencies are installed in a conda environment. The year before, in the dark times, I wrote a post about the black magic invocations required to get multiple apps running stably using mod_wsgi. I’ve since moved away from mod_wsgi entirely and switched to running Flask apps from containers using the gunicorn WSGI server behind an Apache reverse proxy, which has made life immeasurably easier. In this post we’ll cover running a Flask app on localhost using gunicorn; in Part II we’ll run our app as a service using Singularity and deploy it to production using Apache as a HTTP proxy server.

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Tips & tricks with PyMOL

I have been using PyMOL, a molecular visualisation program, throughout my PhD and wanted to share some of the things I’ve learned.

1. Installation

Open source PyMOL can be installed using conda: conda install -c conda-forge pymol-open-source. It does not watermark figures and has full functionality, as far as I have been able to tell.

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GitHub.dev: Just press “.”

GitHub.dev is an incredibly useful feature in GitHub which allows you to view and edit code directly on the browser as a remote VSCode session.

To access this remote VSCode session, either:

  1. Press “.”
  2. Change “.com” to “.dev” in the URL

This is a great way to quickly explore someone’s code without having to clone it onto your machine or go through the GitHub UI.

Out of Band Management

We’ve all had things go wrong with computers, however when they go catastrophically wrong, there’s often little you can do other than to be physically on site to reinstall. This doesn’t have to be the case though. Most PCs have a tiny secondary processor which can allow full remote control of a computer that’s crashed, unresponsive or even switched off.

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