From 94832d5354f570e17e81355e1abcc78230cc55a1 Mon Sep 17 00:00:00 2001
From: johannes wasmer <johannes.wasmer@gmail.com>
Date: Tue, 8 Oct 2024 12:11:47 +0100
Subject: [PATCH] update bibliography
---
bib/bibliography.bib | 16 +++++++++++++++-
1 file changed, 15 insertions(+), 1 deletion(-)
diff --git a/bib/bibliography.bib b/bib/bibliography.bib
index c689064..78aa8e7 100644
--- a/bib/bibliography.bib
+++ b/bib/bibliography.bib
@@ -19216,6 +19216,20 @@ Subject\_term\_id: electronic-properties-and-materials;quantum-hall;superconduct
file = {/Users/wasmer/Nextcloud/Zotero/Waroquiers et al_2017_Statistical Analysis of Coordination Environments in Oxides.pdf}
}
+@software{wasmerAiiDAJuTools2023,
+ title = {{{AiiDA-JuTools}}},
+ author = {Wasmer, Johannes and Rüßmann, Philipp and Kovacik, Roman},
+ date = {2023-12-25},
+ doi = {10.5281/zenodo.10430514},
+ url = {https://zenodo.org/records/10430514},
+ urldate = {2024-10-08},
+ abstract = {Tools for simplifying daily work with the AiiDA workflow engine},
+ organization = {Zenodo},
+ version = {v0.1.2},
+ keywords = {/unread,aiida,computational-materials-science,computational-science,data-science,density-functional-theory,dft,forschungszentrum-juelich,high-throughput,judft,materials-science,pandas,provenance,toolkit,utility,workflow},
+ file = {/Users/wasmer/Zotero/storage/28HAV2UB/10430514.html}
+}
+
@online{wasmerBestAtomisticMachine2023,
title = {Best of {{Atomistic Machine Learning}}},
author = {Wasmer, Johannes and Evans, Matthew and Blaiszik, Ben and Riebesell, Janosh},
@@ -20645,7 +20659,7 @@ Subject\_term\_id: computational-methods;corrosion;mathematics-and-computing;the
abstract = {Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.},
pubstate = {prepublished},
version = {2},
- keywords = {/unread,ACE,AI4Science,ALIGNN,Allegro,AlphaFold,AML,benchmarking,body-order,CCSD(T),CGCNN,chemistry,Computer Science - Machine Learning,Database,DeepH,DFT,DimeNet,drug discovery,E(3),education,EGNN,equivariant,FermiNet,foundation models,G-SchNet,GemNet,generative models,GNN,graph ML,invariance,learning material,library,lists,LLM,M3GNet,MACE,magnetism,MatBench,materials discovery,materials project,MD,MD17,MEGNet,Microsoft Research,ML,ML-DFA,ML-DFT,ML-ESM,ML-FF,ML-QMBP,MLP,model comparison,model taxonomy,molecules,MPNN,NequIP,NQS,OC20,OF-DFT,open questions,out-of-distribution,PAiNN,PauliNet,PDE,PhiSNet,phonon,physics,Physics - Computational Physics,QM7,QM9,representation learning,resources list,review,review-of-AI4science,review-of-AML,review-of-ML-DFT,roadmap,SchNet,SchNOrb,SE(3),SOTA,SphereNet,spin-dependent,SSL,symmetry,uncertainty quantification,with-code,XAI},
+ keywords = {ACE,AI4Science,ALIGNN,Allegro,AlphaFold,AML,benchmarking,body-order,CCSD(T),CGCNN,chemistry,Computer Science - Machine Learning,Database,DeepH,DFT,DimeNet,drug discovery,E(3),education,EGNN,equivariant,FermiNet,foundation models,G-SchNet,GemNet,generative models,GNN,graph ML,invariance,learning material,library,lists,LLM,M3GNet,MACE,magnetism,MatBench,materials discovery,materials project,MD,MD17,MEGNet,Microsoft Research,ML,ML-DFA,ML-DFT,ML-ESM,ML-FF,ML-QMBP,MLP,model comparison,model taxonomy,molecules,MPNN,NequIP,NQS,OC20,OF-DFT,open questions,out-of-distribution,PAiNN,PauliNet,PDE,PhiSNet,phonon,physics,Physics - Computational Physics,QM7,QM9,representation learning,resources list,review,review-of-AI4science,review-of-AML,review-of-ML-DFT,roadmap,SchNet,SchNOrb,SE(3),SOTA,SphereNet,spin-dependent,SSL,symmetry,uncertainty quantification,with-code,XAI},
file = {/Users/wasmer/Nextcloud/Zotero/Zhang et al_2023_Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems2.pdf;/Users/wasmer/Zotero/storage/J2HWXJKJ/2307.html}
}
--
GitLab