Mind the gap
It was during the peak of this hype cycle that she and a student were looking through a newly published set of results from AI models designed to predict how small molecules bind to protein targets. On paper, the statistics were extraordinary. Unprecedented, even. But looking closely, they realised the models had no grasp of basic physics: atoms overlapping impossibly, molecules drifting unnaturally inside proteins as though matter didn’t apply.
They were the first to publish on it. ‘The minute you see it, it’s obvious.’ Then a stranger feeling – a millisecond of wondering whether surely everyone else must already know this. ‘At that point in time, the only two people in the world who knew that were us. We tried to tell the rest of the world quite fast.’
Her current work on OpenBind is focused on generating vastly better raw training data for large-scale prediction models to train on.
Without a substantive body of varied training data, AI models have a tendency to ‘overfit’. The model memorises the data it was trained on rather than understanding the data and the grounding conditions.
‘Large language models write English well because they’ve absorbed the whole internet; they’re lousy at Welsh simply because there isn’t enough of it,’ she explains.
Deane compares it to teaching an AI language model using only a handful of authors. Start with Dan Brown and the model learns one narrow style. But add Iris Murdoch, James Joyce, Ernest Hemingway and Dr Seuss, and its understanding becomes richer and more representative.
OpenBind is attempting something similar for drug discovery. The project maps how small molecules bind to protein targets, the interaction that determines whether a medicine will actually work in the human body. By collecting ten times the volume of data currently available in the public domain on protein-molecule interactions, the project will provide the next generation of models with a much broader dataset to learn from.