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• 2025
• 
  [j14]
  Massimiliano Lupo Pasini,Jong Youl Choi,Kshitij Mehta,Pei Zhang,David M. Rogers,Jonghyun Bae,Khaled Z. Ibrahim,Ashwin M. Aji,Karl W. Schulz,Jordà Polo,Prasanna Balaprakash:
  Scalable training of trustworthy and energy-efficient predictive graph foundation models for atomistic materials modeling: a case study with HydraGNN.J. Supercomput.81(4):618 (2025)
• 
  [c9]
  Chaojian Li,Zhifan Ye,Massimiliano Lupo Pasini,Jong Youl Choi,Cheng Wan,Prasanna Balaprakash:
  Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling.DAC2025:1-7
• 
  [d3]
  Massimiliano Lupo Pasini,Pei Zhang,Kshitij Mehta,Jong Choi:
  HydraGNN Predictive GFM code for SC25.Zenodo,2025 
• 
  [d2]
  Kshitij Mehta,Massimiliano Lupo Pasini,Stephan Irle,Pilsun Yoo,Dmitry Ganyushin:
  GDB-9-Ex_EOM-CCSD-SUBSET-100.IEEE DataPort,2025 
• 
  [d1]
  Kshitij Mehta,Massimiliano Lupo Pasini,Stephan Irle,Pilsun Yoo,Dmitry Ganyushin:
  GDB-9-Ex_TD-DFT-PBE0-SUBSET-100.IEEE DataPort,2025 
• 
  [i17]
  Chaojian Li,Zhifan Ye,Massimiliano Lupo Pasini,Jong Youl Choi,Cheng Wan,Yingyan Celine Lin,Prasanna Balaprakash:
  Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling.CoRRabs/2504.08112 (2025)
• 
  [i16]
  Nicolás A. Barnafi,Massimiliano Lupo Pasini:
  Two-Level Sketching Alternating Anderson acceleration for Complex Physics Applications.CoRRabs/2505.08587 (2025)
• 
  [i15]
  Massimiliano Lupo Pasini,Jong Youl Choi,Pei Zhang,Kshitij Mehta,Rylie Weaver,Ashwin M. Aji,Karl W. Schulz,Jorda Polo,Prasanna Balaprakash:
  Multi-task parallelism for robust pre-training of graph foundation models on multi-source, multi-fidelity atomistic modeling data.CoRRabs/2506.21788 (2025)
• 
  [i14]
  Arindam Chowdhury,Massimiliano Lupo Pasini:
  When Does Global Attention Help? A Unified Empirical Study on Atomistic Graph Learning.CoRRabs/2510.05583 (2025)
• 2024
• 
  [j13]
  Massimiliano Lupo Pasini:
  AI for Materials Design and Discovery Using Atomistic Scale Information [Industrial and Governmental Activities].IEEE Comput. Intell. Mag.19(2):13-14 (2024)
• 
  [j12]
  Massimiliano Lupo Pasini:
  A Perspective on Scalable AI on High-Performance Computing and Leadership Class Supercomputing Facilities [Industrial and Governmental Activities].IEEE Comput. Intell. Mag.19(3):6-8 (2024)
• 
  [j11]
  Massimiliano Lupo Pasini,Mariia Karabin,Markus Eisenbach:
  Transferring predictions of formation energy across lattices of increasing size.Mach. Learn. Sci. Technol.5(2):25015 (2024)
• 
  [j10]
  Massimiliano Lupo Pasini,M. Paul Laiu:
  Anderson acceleration with approximate calculations: Applications to scientific computing.Numer. Linear Algebra Appl.31(5) (2024)
• 
  [c8]
  Kshitij Mehta,Massimiliano Lupo Pasini,Stephan Irle,Pilsun Yoo,Frédéric Suter,Dmitry Ganyushin,Scott Klasky:
  Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules.IPDPS (Workshops)2024:1047-1056
• 
  [c7]
  Jonghyun Bae,Jong Youl Choi,Massimiliano Lupo Pasini,Kshitij Mehta,Khaled Z. Ibrahim:
  MDLoader: A Hybrid Model-driven Data Loader for Distributed Deep Neural Networks Training.IPDPS (Workshops)2024:1193-1195
• 
  [c6]
  Jonghyun Bae,Jong Youl Choi,Massimiliano Lupo Pasini,Kshitij Mehta,Pei Zhang,Khaled Z. Ibrahim:
  MDLoader: A Hybrid Model-Driven Data Loader for Distributed Graph Neural Network Training.SC Workshops2024:1046-1057
• 
  [i13]
  Massimiliano Lupo Pasini,Jong Youl Choi,Kshitij Mehta,Pei Zhang,David M. Rogers,Jonghyun Bae,Khaled Z. Ibrahim,Ashwin M. Aji,Karl W. Schulz,Jorda Polo,Prasanna Balaprakash:
  Scalable Training of Graph Foundation Models for Atomistic Materials Modeling: A Case Study with HydraGNN.CoRRabs/2406.12909 (2024)
• 2023
• 
  [j9]
  Massimiliano Lupo Pasini,Simona Perotto:
  Hierarchical Model Reduction Driven by Machine Learning for Parametric Advection-Diffusion-Reaction Problems in the Presence of Noisy Data.J. Sci. Comput.94(2):36 (2023)
• 
  [j8]
  Massimiliano Lupo Pasini,Junqi Yin:
  Stable parallel training of Wasserstein conditional generative adversarial neural networks.J. Supercomput.79(2):1856-1876 (2023)
• 
  [c5]
  Jong Youl Choi,Massimiliano Lupo Pasini,Pei Zhang,Kshitij Mehta,Frank Liu,Jonghyun Bae,Khaled Ibrahim:
  DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets.SC Workshops2023:941-950
• 
  [i12]
  Massimiliano Lupo Pasini,Luka Malenica,Kwitae Chong,Stuart R. Slattery:
  A deep learning approach for adaptive zoning.CoRRabs/2301.13162 (2023)
• 
  [i11]
  Shuaiwen Leon Song,Bonnie Kruft,Minjia Zhang,Conglong Li,Shiyang Chen,Chengming Zhang,Masahiro Tanaka,Xiaoxia Wu,Jeff Rasley,Ammar Ahmad Awan,Connor Holmes,Martin Cai,Adam Ghanem,Zhongzhu Zhou,Yuxiong He,Pete Luferenko,Divya Kumar,Jonathan A. Weyn,Ruixiong Zhang,Sylwester Klocek,Volodymyr Vragov,Mohammed AlQuraishi,Gustaf Ahdritz,Christina Floristean,Cristina Negri,Rao Kotamarthi,Venkatram Vishwanath,Arvind Ramanathan,Sam Foreman,Kyle Hippe,Troy Arcomano,Romit Maulik,Maxim Zvyagin,Alexander Brace,Bin Zhang,Cindy Orozco Bohorquez,Austin Clyde,Bharat Kale,Danilo Perez-Rivera,Heng Ma,Carla M. Mann,Michael W. Irvin,J. Gregory Pauloski,Logan T. Ward,Valérie Hayot-Sasson,Murali Emani,Zhen Xie,Diangen Lin,Maulik Shukla,Ian T. Foster,James J. Davis,Michael E. Papka,Thomas S. Brettin,Prasanna Balaprakash,Gina Tourassi,John Gounley,Heidi A. Hanson,Thomas E. Potok,Massimiliano Lupo Pasini,Kate Evans,Dan Lu,Dalton D. Lunga,Junqi Yin,Sajal Dash,Feiyi Wang,Mallikarjun Shankar,Isaac Lyngaas,Xiao Wang,Guojing Cong,Pei Zhang,Ming Fan,Siyan Liu,Adolfy Hoisie,Shinjae Yoo,Yihui Ren,William Tang,Kyle Felker,Alexey Svyatkovskiy,Hang Liu,Ashwin M. Aji,Angela Dalton,Michael J. Schulte,Karl W. Schulz,Yuntian Deng,Weili Nie,Josh Romero,Christian Dallago,Arash Vahdat,Chaowei Xiao,Thomas Gibbs,Anima Anandkumar,Rick Stevens:
  DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies.CoRRabs/2310.04610 (2023)
• 2022
• 
  [j7]
  Jong Youl Choi,Pei Zhang,Kshitij Mehta,Andrew E. Blanchard,Massimiliano Lupo Pasini:
  Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.J. Cheminformatics14(1):70 (2022)
• 
  [j6]
  Massimiliano Lupo Pasini,Pei Zhang,Samuel Temple Reeve,Jong Youl Choi:
  Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems^*.Mach. Learn. Sci. Technol.3(2):25007 (2022)
• 
  [c4]
  Andrew E. Blanchard,Pei Zhang,Debsindhu Bhowmik,Kshitij Mehta,John Gounley,Samuel Temple Reeve,Stephan Irle,Massimiliano Lupo Pasini:
  Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models.SMC2022:3-19
• 
  [c3]
  Markus Eisenbach,Mariia Karabin,Massimiliano Lupo Pasini,Junqi Yin:
  Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials.SMC2022:75-86
• 
  [i10]
  Massimiliano Lupo Pasini,Pei Zhang,Samuel Temple Reeve,Jong Youl Choi:
  Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems.CoRRabs/2202.01954 (2022)
• 
  [i9]
  Massimiliano Lupo Pasini,Simona Perotto:
  Hierarchical model reduction driven by machine learning for parametric advection-diffusion-reaction problems in the presence of noisy data.CoRRabs/2204.00538 (2022)
• 
  [i8]
  Massimiliano Lupo Pasini,M. Paul Laiu:
  Anderson acceleration with approximate calculations: applications to scientific computing.CoRRabs/2206.03915 (2022)
• 
  [i7]
  Jong Youl Choi,Pei Zhang,Kshitij Mehta,Andrew E. Blanchard,Massimiliano Lupo Pasini:
  Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules.CoRRabs/2207.11333 (2022)
• 
  [i6]
  Massimiliano Lupo Pasini,Junqi Yin:
  Stable Parallel Training of Wasserstein Conditional Generative Adversarial Neural Networks.CoRRabs/2207.12315 (2022)
• 
  [i5]
  Davide Calabrò,Massimiliano Lupo Pasini,Nicola Ferro,Simona Perotto:
  A deep learning approach for detection and localization of leaf anomalies.CoRRabs/2210.03558 (2022)
• 
  [i4]
  Yuanyuan Zhao,Massimiliano Lupo Pasini:
  A deep learning approach to solve forward differential problems on graphs.CoRRabs/2210.03746 (2022)
• 2021
• 
  [j5]
  Massimiliano Lupo Pasini,Junqi Yin,Ying Wai Li,Markus Eisenbach:
  A scalable algorithm for the optimization of neural network architectures.Parallel Comput.104-105:102788 (2021)
• 
  [j4]
  Massimiliano Lupo Pasini,Vittorio Gabbi,Junqi Yin,Simona Perotto,Nouamane Laanait:
  Scalable balanced training of conditional generative adversarial neural networks on image data.J. Supercomput.77(11):13358-13384 (2021)
• 
  [c2]
  Massimiliano Lupo Pasini,Junqi Yin:
  Stable Parallel Training of Wasserstein Conditional Generative Adversarial Neural Networks : *Full/Regular Research Paper submission for the symposium CSCI-ISAI: Artificial Intelligence.CSCI2021:1-7
• 
  [c1]
  Massimiliano Lupo Pasini,Marko Burcul,Samuel Temple Reeve,Markus Eisenbach,Simona Perotto:
  Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks.SMC2021:79-98
• 
  [i3]
  Massimiliano Lupo Pasini,Vittorio Gabbi,Junqi Yin,Simona Perotto,Nouamane Laanait:
  Scalable Balanced Training of Conditional Generative Adversarial Neural Networks on Image Data.CoRRabs/2102.10485 (2021)
• 
  [i2]
  Massimiliano Lupo Pasini,Junqi Yin,Viktor Reshniak,Miroslav Stoyanov:
  Stable Anderson Acceleration for Deep Learning.CoRRabs/2110.14813 (2021)
• 2020
• 
  [j3]
  Massimiliano Lupo Pasini,Bruno Turcksin,Wenjun Ge,Jean-Luc Fattebert:
  A parallel strategy for density functional theory computations on accelerated nodes.Parallel Comput.100:102703 (2020)

• 2019
• 
  [j2]
  Massimiliano Lupo Pasini:
  Convergence analysis of Anderson-type acceleration of Richardson's iteration.Numer. Linear Algebra Appl.26(4) (2019)
• 
  [i1]
  Massimiliano Lupo Pasini,Junqi Yin,Ying Wai Li,Markus Eisenbach:
  A greedy constructive algorithm for the optimization of neural network architectures.CoRRabs/1909.03306 (2019)
• 2017
• 
  [j1]
  Michele Benzi,Thomas M. Evans,Steven P. Hamilton,Massimiliano Lupo Pasini,Stuart R. Slattery:
  Analysis of Monte Carlo accelerated iterative methods for sparse linear systems.Numer. Linear Algebra Appl.24(3) (2017)

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