Category Archives: Machine Learning

CAML: Courses in Applied Machine Learning

*Shameless self-promotion klaxon!! Have a look at my new website!*

I’m excited to share a project I’ve been working on for the past few months! One of the biggest challenges of working on an interdisciplinary research project is getting to grips with the core principles of the disciplines which you don’t have much formal training in. For me, that means learning the basics of Medicinal Chemistry and Structural Biology so that when someone mentions pi-stacking I don’t think they’re talking about the logistics of managing a bakery; for people coming from Bio/Chem backgrounds it can mean understanding the Maths and Statistics necessary to make sense of the different algorithms which are central to their work.

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Can few-shot language models perform bioinformatics tasks?

In 2019, I tried my hand at using large language models, specifically GPT-2, for text generation. In that blogpost, I used Hansard files to fine-tune the public release of GPT-2 to generate speeches by several speakers in the House of Commons (link).

In 2020, OpenAI released GPT-3, their new and improved text generation model (paper), which uses a whopping 175 billion parameters (as opposed to its predecessor’s 1.5 billion) and not only proved to be capable of state of the art performance on common text prediction benchmarks, but also generated a considerable amount of interest in the news media:

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Bioinformatics Hackathon Reflection

A week ago I participated in Copenhagen Bioinformatics Hackathon 2021, a hackathon focusing on machine learning and proteins, as a mentor for a challenge proposed by our group. The whole experience was fun, but I am also sitting here contemplating over a lot of things I wish I had done differently. For this blog text, I therefore want to highlight two changes which I believe would have greatly improved my challenge and which can hopefully also work as an inspiration for others presenting a hackathon challenge. 

Going into this event I had some experience from a few hackathons I had previously attended. Based on this, I wanted to create a challenge containing two parts. First, a simple task which everyone would be able to create a solution for, and second, a more challenging addition to the first task for more experienced participants. I decided to go with the challenge of predicting which heavy and light chains can form a pair, where the additional challenge was to try to visualize which residues were relevant for this interaction. Together with OAS containing a really nice positive dataset of paired chains, I thought this was going to be an amazing challenge, but as soon as the event began I started seeing the flaws of the challenge.

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Is bigger better?

Recent work in Natural Language Processing (NLP) indicates that the bigger your model is, the better performance you will get. In a paper by Kaplan, Jared, et al., they show that loss scales as a power-law with model size, dataset size, and the amount of compute used for training.

Kaplan, Jared, et al. “Scaling laws for neural language models.” arXiv preprint arXiv:2001.08361 (2020).
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Better understanding of correlation

Although correlation is often used as the linear relationship between two sets of points, I will in the following text use it more broadly to mean any relationship between two sets of points.

You have tasked yourself with finding the correlation between the different features in your dataset. Your purpose could be to remove highly correlated features or just improve your understanding of your data. Nonetheless, calculating and using the Pearson Correlation Coefficient (PCC) or the Spearman’s rank Correlation Coefficient (SCC) to get an overview of the correlations might be the first thing that comes to your mind.

Unfortunately, both of these are limited to linear (PCC) or monotonic (SCC) relationships. In datasets with many and complex features, many of them will be highly correlated, just not linearly (or monotonic). Instead these correlations can be non-linear which, as seen in the third row in the below figure, does not get detected with PCC.

Figure: PCC of different sets of x and y points. https://en.wikipedia.org/wiki/Correlation_and_dependence
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The Coronavirus Antibody Database: 10 months on, 10x the data!

Back in May 2020, we released the Coronavirus Antibody Database (‘CoV-AbDab’) to capture molecular information on existing coronavirus-binding antibodies, and to track what we anticipated would be a boon of data on antibodies able to bind SARS-CoV-2. At the time, we had found around 300 relevant antibody sequences and a handful of solved crystal structures, most of which were characterised shortly after the SARS-CoV epidemic of 2003. We had no idea just how many SARS-CoV-2 binding antibody sequences would come to be released into the public domain…

10 months later (2nd March 2021), we now have tracked 2,673 coronavirus-binding antibodies, ~95% with full Fv sequence information and ~5% with solved structures. These datapoints originate from 100s of independent studies reported in either the academic literature or patent filings.

The entire contents CoV-AbDab database as of 2nd March 2021.
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Tracking machine learning projects with Weights & Biases

Optimising machine learning models requires extensive comparison of architectures and hyperparameter combinations. There are many frameworks that make logging and visualising performance metrics across model runs easier. I recently started using Weights & Biases. In the following, I give a brief overview over some basic code snippets for your machine learning python code to get started with this tool.

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CASP14: what Google DeepMind’s AlphaFold 2 really achieved, and what it means for protein folding, biology and bioinformatics

Disclaimer: this post is an opinion piece based on the experience and opinions derived from attending the CASP14 conference as a doctoral student researching protein modelling. When provided, quotes have been extracted from my notes of the event, and while I hope to have captured them as accurately as possible, I cannot guarantee that they are a word-by-word facsimile of what the individuals said. Neither the Oxford Protein Informatics Group nor I accept any responsibility for the content of this post.

You might have heard it from the scientific or regular press, perhaps even from DeepMind’s own blog. Google ‘s AlphaFold 2 indisputably won the 14th Critical Assessment of Structural Prediction competition, a biannual blind test where computational biologists try to predict the structure of several proteins whose structure has been determined experimentally — yet not publicly released. Their results are so incredibly accurate that many have hailed this code as the solution to the long-standing protein structure prediction problem.

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BioDataScience101: a fantastic initiative to learn bioinformatics and data science

Last Wednesday, I was fortunate enough to be invited as a guest lecturer to the 3rd BioDataScience101 workshop, an initiative spearheaded by Paolo Marcatili, Professor of Bioinformatics at the Technical University of Denmark (DTU). This session, on amino acid sequence analysis applied to both proteomics and antibody drug discovery, was designed and organised by OPIG’s very own Tobias Olsen.

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NeurIPS 2020: Chemistry / Biology papers

Another blog post, another look at accepted papers for a major ML conference. NeurIPS joins the other major machine learning conferences (and others) in moving virtual this year, running from 6th – 12th December 2020. In a continuation of past posts (ICML 2020, NeurIPS 2019), I will highlight several of potential interest to the chem-/bio-informatics communities

The list of accepted papers can be found here, with 1,903 papers accepted out of 9,467 submissions (20% acceptance rate).

In addition to the main conference, there are several workshops highly related to the type of research undertaken in OPIG: Machine Learning in Structural Biology and Machine Learning for Molecules.

The usual caveat: given the large number of papers, these were selected either by “accident” (i.e. I stumbled across them in one way or another) or through a basic search (e.g. Ctrl+f “molecule”). If you find any I have missed, please reach out and I will update accordingly.

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