Format: 15 min for update on progress against ALC tasks for FY25-26 + 5 min for questions
9.30-9.50 MUSSIC→DISSOLVE porting with ISIS. Michael Seaton
9.50-10.10 Shapespyer for SANS/SAXS. Andrey Brukhno
10.10-10.30 MLIPS-QM/MM for vibrationally hot fragments at CLF-ULTRA. Tom Durrant, Rajany KV
10.30-10.50 ChemShell-AiiDALab UX/UI. Benjamin Speake
10.50-11.10 Break
11.10-11.30 QM/MM for CLF-OCTOPUS. Kakali Sen
11.30-12.00 MLIPS for NEXAFS. Andy Duff, Kane Shenton (2x12.5’ + 5’)
12.00-12.20 MDMC. Jacob Wilkins
12.20-12.40 AbINS. Adam Jackson
12.40-13.40 Lunch
13.40-14.00 ALC/ISIS-muons. Leandro Liborio/Subindev Devadasan
14.00-14.20 Ehrenfest-RT-TD-DFT pipelines for CLF-ARTEMIS. Peter Elliott
14.20-14.40 ML surrogates of RT-TD-DFT response functions. Siddharth Dhanpal
14.40-15.00 Break
15.00-15.20 Goldilocks concept for automated (DFT) simulation input generation. Elena Patyokova
15.20-15.40 Explainable AI for data-driven materials science. Jia Bi
15.40-15.50 close
