Graeme Day

@graemeday.bsky.social

827 Followers 227 Following

Professor, Head of Digital and Data-Driven Chemistry, School of Chemistry and Chemical Engineering at @unisouthampton.bsky.social Associate Editor at Chemical Science (@roysocchem.bsky.social) structure prediction, materials discovery

Histogram of RMSD in atomic positions between predicted and experimentally determined crystal structures, with peak just below 0.2 Angstrom.
Histogram of energy ranking of predicted structures corresponding to experimentally determined crystal structures, with most structures at the global energy minimum.
Schematic of an evolutionary algorithm for generating new organic molecules, with crystal structure prediction integrated into the fitness function calculation.
Image of speaker at conference in front of projected slide showing computer simulation results on molecular crystals.
Graph showing the connections between crystal structures as a function of increasing energy. Each connection is represented as a node connecting lines from initial starting structures.
Phd candidate stood smiling with two examiners.
Two jam jars full of red currant jam.
A bowl of red currant next to a chopping a board with a knife and lots of chili peppers.
View from a train window looking out onto fields.
Figure showing correlation plots of MCRT predictions vs actual values for a range of properties: lattice energies, methane capacity, methane diffusivity, charge mobility and bulk modulus. The correlation is good in all cases. Errors and correlation coefficients are shown in the figure.
Figure showing the tasks involved in pre-training of the MCRT foundation model: masked atom prediction, atom pair classification, crystal density prediction and symmetry element prediction.
Photo of PhD student and examiner, standing in front of a whiteboard.
Camp site with the sun setting behind trees.
Photo of Canadian postal ballot paper.
Box plot comparing predicted charge mobilities from an evolutionary algorithm using crystal structure prediction to results when optimising molecular properties.
Schematic of an evolutionary algorithm for molecular discovery with crystal structure prediction as part of the fitness assessment.
Train departures board at 4.50am.
Photo of printed copy of Faraday Discussions on Data-driven Discovery in the Chemical Sciences
Histogram of the relative energies of molecules in crystal sponge structures relative to their gas phase most stable conformer. The histogram shows a large number at small (less than 5 kJ per mol) energies, but a tail of the distribution that extends past 40 kJ per mol.
Schematic on a conformational energy surface, indicating points corresponding to the global minimum, local minima and conformations in crystal structures that are not at minima. Energy differences studies in the paper are indicated on the figure: delta energy strain and delta energy conformational
Photo of the EPFL campus in tge sunshine.
James Bramley stood in front of whiteboard with congratulations message: "Congratulations Dr Bramley"
Photo of Joe Arnold afyer his phd viva, standing in front of whiteboard with message "congratulations Dr Arnold!!"
Photo of a laptop with code on the screen, connected to a small mobile robot.
Photo from christmas meal in a pub. 9 people sat around a table.
AI-generated summary from Bing search engine.
Decorated christmas tree
A photo of me working in a chemical engineering lab.
Me giving a talk in a Cambridge lecture theatre.