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UID:submissions.pasc-conference.org_PASC24_sess109@linklings.com
SUMMARY:MS4C - Composable Julia Software in Atomistic Materials Modeling
DESCRIPTION:Minisymposium\n\nLarge-scale first-principles simulations play
  an ever-increasing role in the development of materials and occupy a note
 worthy share of available supercomputing resources. In recent years, workf
 lows in the field have become increasingly heterogeneous and couple a rang
 e of physical models to balance trade-offs between accuracy and computatio
 nal cost. Similarly, data-driven approaches are well-established to replac
 e the expensive parts of the modeling procedure, a prime example being mac
 hine-learned interatomic potentials for molecular dynamics. This induces n
 ecessary collaboration between experts in modeling the various physical sc
 ales as well as related disciplines in mathematics and computer science. I
 n this minisymposium, we focus on the opportunities of the Julia programmi
 ng language to foster such interdisciplinary collaborations in the context
  of atomistic simulations. Our speakers report recent successes where Juli
 a's ability to seamlessly compose packages from different communities has 
 helped to overcome disciplinary barriers and to bring novel ideas from dif
 ferentiable programming, uncertainty quantification or mathematical analys
 is into the context of atomistic modelling. Their examples illustrate how 
 Julia enables synergies by supporting --- in a single software stack --- r
 esearch thrusts all the way from mathematical analysis to full-scale activ
 e learning loops for state-of-the-art materials simulations.\n\nJulia-Base
 d Multitask Surrogate Models for Heterogeneous Data Generated by Physical 
 Models\n\nPhysical data is increasingly openly accessible though it may be
  challenging to definitively rank the accuracy of different information so
 urces. We demonstrate that multitask Gaussian process regression can lever
 age “datasets of opportunity” to efficiently construct surrogate models. I
 n ...\n\n\nKatharine Fisher (Massachusetts Institute of Technology), Micha
 el Herbst (EPFL), and Youssef Marzouk (Massachusetts Institute of Technolo
 gy)\n---------------------\nAtomic Cluster Expansion Force Fields in Julia
 \n\nThis talk will introduce Julia-language tools for generating interatom
 ic potentials from quantum mechanical reference data using the Atomic Clus
 ter Expansion (ACE). The  ACE construction provides a complete description
  of atomic environments, including invariance to overall translation and r
 otation ...\n\n\nWilliam C. Witt (University of Cambridge)\n--------------
 -------\nOverview of Julia Ecosystems for Atomistic Modelling: AtomsBase I
 nterfaces and JuliaMolSim\n\n​With its ease of use combined with high perf
 ormance, the Julia programming language is increasingly “closing the gap” 
 between developers and users of scientific software. In this talk, I will 
 briefly introduce the Julia language and motivate its use in computational
  science genera...\n\n\nRachel Kurchin (Carnegie Mellon University)\n-----
 ----------------\nA Dual Approach to Computing Transport Coefficients with
  Molly.jl\n\nTransport coefficients are computationally challenging quanti
 ties, measuring sensitivities in various fluxes for equilibrium systems su
 bject to nonequilibrium perturbations, and govern first-order dynamical pr
 operties such as diffusivity, shear viscosity or thermal conductivity. \n\
 nWe propose a dual ...\n\n\nNoé Blassel and Gabriel Stoltz (Ecole des Pont
 s ParisTech, INRIA)\n\nDomain: Chemistry and Materials, Computational Meth
 ods and Applied Mathematics\n\nSession Chair: Michael Herbst (EPFL)
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