GALLOP was recently updated to read single-crystal diffraction data (SHELX HKLF 4 format). As well as a .hkl peaks file, it also needs a .ins or .cif for the unit cell and space group. More info here: github.com/mspillman/gall… #crystallography #diffraction

mspillman.github.io/blog/pxrd/gall… Added a new blog post comparing optimisation using the correlated integrated intensity chi^2 figure of merit to the profile chi^2, with some surprising results! #crystallography #python #sdpd #powderdiffraction #GALLOP #pxrd #dash

I am delighted to announce that a draft of my latest book, “Probabilistic Machine Learning: Advanced Topics”, is now available online at probml.ai. It covers #DeepGenerativeModels, #BayesianInference, #Causality, #ReinforcementLearning, #DistributionShift, etc.

Just had a paper accepted by CrystEngComm that helps with solving structures containing macrocycles from PXRD data. Paper here: pubs.rsc.org/en/content/art… Blog post here: mspillman.github.io/blog/gallop/px… #SDPD #crystallography #powder #diffraction #macrocycles #stereochemistry #pxrd #xrd

🚨#Postdoc alert!🚨. We are looking for an enthusiastic young scientist (m/f) interested in #MOFs for the controlled release of active ingredients Curiosity is a must-have skill, experience in SCXRD and XRPD is a plus! Come and join us! 🛑Deadline: 23.11.2022 More info in DM.

#DASH users - ever encountered an issue with ill conditioning of the Pawley covariance matrix? Fear not! You can still solve the structure at that resolution using #GALLOP. More info here - mspillman.github.io/blog/pxrd/gall… #pxrd #sdpd #diffraction #crystallography

Migrated my blog from fast.ai fastpages to Quarto last night. A relatively smooth process and the new default template looks great! Look forward to trying some of the new features that quarto enables. It does however mean that all of the links I've posted are dead though.

We are excited to announce that we are gearing up to relaunch the PyData Southampton meetup in the very near future. In the meantime, if you'd be interested in speaking at one of our future meetups submit a talk proposal bit.ly/pydataSoton-ta…

Inside the Matrix: Use 3D to visualize matrix multiplication expressions, attention heads with real weights, and more. ⚡ Read our latest post on visualizing matrix multiplication, attention and beyond: hubs.ly/Q0230BWD0

Imagine solving crystal structures from low-resolution SC- and PXRD data with a single click!? Our pilot study was designed for small unit cells and P21/c (+supergroups) only, but the results are striking! Preprint: doi.org/10.26434/chemr… Anders Larsen Anders Østergaard Madsen

Got a PXRD dataset you can't index? Maybe it's due to the presence of impurities in the sample! Check to see what a transfomer-based neural network trained to detect impurities thinks using this Streamlit app I wrote: impuritydetector.streamlit.app #xrd #pxrd #crystallography

Really excited to be starting my new job at BIOVIA today!

Looking for PhD funding? Fully-funded position starting Sep 2024 available in my group, using #compchem and #machinelearning. Apply by 25th Feb. Please RT. findaphd.com/phds/project/m…

Feature clamping is one hell of a drug

This is the most surprising and exciting result of my career: we were running simulations of NaCl with a neural network potential that implicitly accounts for the effect of the water, ie a continuum solvent model (trained on normal MD) when Junji noticed something strange: 1/n

En route to #EPDIC18 in sunny Padova! Looking forward to catching up with old friends and learning more about the state of the art for powder diffraction. I'll be giving a keynote about #GALLOP on Saturday afternoon during the MS05 session.

Presentation done at #EPDIC18! Really grateful for the opportunity to talk about a hobby project to actual proper crystallographers. Looking forward to enjoying the rest of the conference now.

Google Summer of Code projects are available this year to improve molecular simulation in Molly.jl. Feel free to ask me any questions. julialang.org/jsoc