DPhil Student Emily Jin contributes to breakthrough in crystal structure prediction

Emily Jin, DPhil student at New College, is among the authors of a new paper introducing OXtal, a generative model designed to predict molecular crystal structures. 

This work offers a new direction for tackling a long-standing challenge in chemistry: understanding how molecules organise themselves into solid crystals. Crystal packing dictates the properties of solid-state materials, from the stability of pharmaceutical compounds to the performance of flexible transistors. Existing computational techniques approach this problem through extensive trial-and-error searches supported by quantum mechanical calculations, often at a very high computational cost.

OXtal departs from this traditional strategy. Instead of relying on exhaustive searches, the model generates experimentally realistic molecular crystal packings from a 2D molecular graph in seconds. It learns how molecules interact and behave and, allowing it to predict realistic packing arrangements with far great efficiency and speed than previously. 

Emily Jin reflected on this significant step forward: 

"What excites me most about this work is that it really marks a shift in mindset for a problem that has existed for decades. From the chemistry side, OXtal moves crystal structure prediction from a brute-force search problem to a learning problem. And from the machine learning side, changing how we choose to represent the data has allowed us to unlock a whole new level of performance. Watching local chemical 'rules' give rise to global crystal order feels like a glimpse into a new design paradigm that still has much more potential for exploration. The interdisciplinary nature of this work is also a testament to all the wonderful collaborators who came together to make this project possible."

Emily co-authored the paper with Cheng-Hao Liu and Frances H. Arnold from Caltech, Andrei Nica from Synteny, Professor Michael Bronstein and former Research Associate Joey Bose at Oxford (Joey is now faculty at Imperial College London), and other researchers at AITHYRA, Mila, Université de Montréal, Google, Lila, and NVIDIA. 

You can find out more about OXtal by reading the full paper here