I have recently stumbled upon this paper which, quite unexpectedly, sent me down a rabbit hole reading about compression, generalisation, algorithmic information theory and looking at gifs of milk mixing with coffee on the internet. Here are some half-processed takeaways from this weird journey.
First, check out this cool video.
One of the fundamental (pitfalls) of machine learning is to ensure that you don’t train on your test set, but what if I told you that you could?
This year I attended the second edition of Generative AI in Life Science (GenLife – https://genlife.dk/) and it was an enriching experience that I thoroughly enjoyed. Held in Copenhagen, the event brought together researchers from different areas of AI applied to the life sciences and provided a fantastic platform for networking, learning and sharing ideas. The programme included a mix of long and short talks from experts in the field, but also had a significant presence of emerging PIs, making the conference a perfect place to discover emerging groups in the field. Here I have collected some highlights of the talks I have enjoyed the most at the conference.
Continue readingLast year, I had an opportunity to delve into the world of JAX whilst working at InstaDeep. My first blopig post seems like an ideal time to share some of that knowledge. JAX is an experimental Python library created by Google’s DeepMind for applying accelerated differentiation. JAX can be used to differentiate functions written in NumPy or native Python, just-in-time compile and execute functions on GPUs and TPUs with XLA, and mini-batch repetitious functions with vectorization. Collectively, these qualities place JAX as an ideal candidate for accelerated deep learning research [1].
JAX is inspired by the NumPy API, making usage very familiar for any Python user who has already worked with NumPy [2]. However, unlike NumPy, JAX arrays are immutable; once they are assigned in memory they cannot be changed. As such, JAX includes specific syntax for index manipulation. In the code below, we create a JAX array and change the 
The power of machine learning (ML) techniques has captivated the field of small molecule drug discovery. Increasingly, researchers and organisations have employed ML to create more accurate algorithms to improve the efficiency of the discovery process.
To be published, methods have to prove they have improved upon others. Often, methods are tested against the same benchmarks within a field, allowing us to track progress over time. To explore the rate of improvement, I curated the performance on three popular benchmarks. The first benchmark is CASF 2016, used to test the accuracy of methods that predict the binding affinity of experimental determined protein-ligand complexes. Accuracy was measured using the Pearson’s R value between predicted and experimental affinity values.
Continue readingWhen training a machine learning (ML) model, our main aim is usually to get the ‘best’ model out the other end in an unbiased manner. Of course, there are other considerations such as quick training and inference, but mostly we want to be good at predicting the right answer.
A number of factors will affect the quality of our final model, including the chosen architecture, optimiser, and – importantly – the metric we are optimising for. So, how should we pick this metric?
Continue readingData can often naturally be represented in a graph format and being able to directly employ a deep learning architecture on that data without finding a different representation is an appealing idea. Graph neural networks (GNNs) have become a standard part of the ML toolbox but navigating the world of different architectures available out-of-the-box can be a daunting task. A great place to start looking for architectures is with PyTorch Geometric, which provides an extensive list of readily available GNN layers and tutorials on how to use them in your standard PyTorch models. There are many things to consider when choosing a GNN layer, but the two considerations that I think are a great place to start are expressiveness and edge feature handling. In general, it is hard to predict what will work best for the task at hand and hence it’s optimal to try a wide range of different layers. This blogpost is meant as a brief introduction for what I would find useful to know before I started using GNNs, and a starting point for exploring the GNN literature.
Continue readingLast week, Google DeepMind announced AlphaGeometry, a novel deep learning system that is able to solve geometry problems of the kind presented at the International Mathematics Olympiad (IMO). The work is described in a recent Nature paper, and is accompanied by a GitHub repo including full code and weights.
This paper has caused quite a stir in some circles. Well, at least the kind of circles that you tend to get in close contact with when you work at a Department of Statistics. Like folks in structural in biology wondered three years ago, those who earn a living by veering into the mathematical void and crafting proofs, were wondering if their jobs may also have a close-by expiration date. I found this quite interesting, so I decided to read the paper and try to understand it — and, to motivate myself, I set to present this paper at an upcoming journal club, and also write this blog post.
So, let’s ask, what has actually been achieved and how powerful is this model?
The image that has been making the rounds this time is the following benchmark:
I recently went to Sheh Zaidi‘s brilliant introduction to Equivariance and Spherical Harmonics and I thought it would be useful to cement my understanding of it with a practical example. In this blog post I’m going to start with serotonin in two coordinate frames, and build a small equivariant neural network that featurises it.
Continue readingI 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.