CMSP Seminar (Atomistic Simulation Seminar Series) 29 August, 11:00hrs, by Duo Zhang

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Thursday, 29 August 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJYqfuiorD0sGNCx1kyeA8kWzKVCHsOitCwN<https://zoom.us/meeting/register/tJEldumsqzgoG9RZjC7cKnsUSzL1DdN2MLdB>
<https://zoom.us/meeting/register/tJYqfuiorD0sGNCx1kyeA8kWzKVCHsOitCwN> /

Speaker:*  Duo Zhang * (AI for Science Institute, Beijing and DP Technology)

Title: *DPA-2: A Large Atomic Model As a Multi-task Learner *

Abstract:
The rapid advancements in artificial intelligence (AI) are catalyzing 
transformative changes in atomic modeling, simulation and design. 
AI-driven potential energy models have demonstrated the capability to 
conduct large-scale, long-duration simulations with the accuracy of /ab 
initio/ electronic structure methods. However, the model generation 
process remains a bottleneck for large-scale applications. We propose a 
shift towards a model-centric ecosystem, wherein a large atomic model 
(LAM), pre-trained across multiple disciplines, can be efficiently 
fine-tuned and distilled for various downstream tasks, thereby 
establishing a new framework for molecular modelling. In this study, we 
introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on 
a diverse array of chemical and materials systems using a multi-task 
approach, DPA-2 demonstrates superior generalization capabilities across 
multiple downstream tasks compared to the traditional single-task 
pre-training and fine-tuning methodologies. Our approach sets the stage 
for the development and broad application of LAMs in molecular and 
materials simulation research.


http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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