CSI Workshop: Deep Modeling for Molecular Simulation 2024

The Deep Modeling for Molecular Simulation workshop will take place on June 25-28, 2024 in the Department of Chemistry at Princeton University, Princeton, New Jersey. The event will be fully in person and is targeted at PhD students and young postdocs eager to learn more about deep modeling for molecular simulation. During the four days, we will have lectures in the mornings and hands-on sessions in the afternoons.

Speakers: Roberto Car (Princeton U), Ismaila Dabo (Penn State), Pablo Debenedetti (Princeton U), Sharon Hammes-Schiffer (Princeton U), Andrew Peterson (Brown U), Pablo Piaggi (CIC nanoGUNE), Enrico Trizio and Peilin Kang (Italian Institute of Technology), Hong-Zhou Ye (U Maryland), and Linfeng Zhang (AI for Science Institute, Beijing).

The hands-on sessions will cover state-of-the-art topics in the application of deep learning to molecular simulations including:

We are planning to have a social dinner and a poster session. Virtual machines with state-of-the art GPUs will be provided with pre-installed software. We are planning to accept only around 35 participants, and therefore the selection may be competitive.

The deadline for receiving applications is April 30th and we will contact applicants shortly afterwards.

Apply before April 30th using this link:

Please share this workshop flyer.

We are looking forward to seeing many of you in Princeton for four days of learning and fun!

The Organizers – Roberto Car, Ryan Szukalo, and Clarice Gethers

More information to come!


2024 CSI Center Summer Internship

Program Description

This program is offered to undergraduates of underrepresented institutions interested in hands-on mentored research experience through the summer months. The proposed research project will aim to illustrate recent advances in the application of machine learning to molecular dynamics simulations based on quantum-mechanical electronic structure theory. The students will apply these techniques to gain insight into systems of interest in chemistry and materials science.

Students will have contact and guidance from the Director, postdocs and graduate students and participate in the center’s 2024 workshop.

Eligibility and application process

Non-Princeton undergraduates must be enrolled in underrepresented institutions domestic universities and must be a U.S. citizen or permanent resident to apply.  Students interested in applying should complete the form in the below link and confirm that they are committed to the 9 residential week program.

Class:                                      Sophomores or Juniors

Application deadline:          March 29, 2024 (closed)

Decision Period: ¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬†¬† April 1 ‚Äď April 26, 2024


Program details

  • 9-week residential program, starting in early June 2024
  • Students will be paid a weekly stipend which will cover an air-conditioned rooms in the Summer Research and Learning Village and a required 14 swipes/week meal plan.
  • Attend weekly meetings with assigned mentors
  • Students will submit a final report and poster

In addition to gaining valuable experience in research, the students will experience campus life with other students, various entertainment, sporting events and historic sightings.  The Dinky train connects to Princeton Junction to take you to NYC or Philadelphia, and Tiger Transit offers free shuttles to shops and restaurants in Princeton.


October 2-3, 2023

2023 CSI Center Scientific Advisory Board Meeting, Princeton University, Princeton, NJ



Friday, June 7, 2024 (virtual, in-person)
Shoaib Khalid, Research Associate, Princeton Plasma Physics Laboratory (PPPL)
Title:  TBA 

Abhinav S. Raman, Postdoc, Department of Chemistry, Princeton University
Title:  TBA

Friday, May 24, 2024 (virtual, in-person)
Yuri Barsukov, Research Associate, Princeton Plasma Physics Laboratory (PPPL)
Title:  TBA

Friday, May 10, 2024 (virtual, in-person)
Akasha Gupta, FFPS Fellow, Department of Astrophysical Sciences, Princeton University
Title:  TBA

Friday, April 26, 2024 (virtual, in-person)
Lorenzo Agosta, VSRC (Selloni Lab), Uppsala University, Sweden
Title:  TBA

Friday, March 29, 2024 (virtual, in-person)
Renata Wentzcovitch, Professor, Columbia University, Department of Applied Physics and Applied Mathematics, Fu Foundation School of Engineering & Applied Science
Title: TBA

Friday, March 1, 2024 (virtual, in-person)
Chiara Daldossi, VSRC (Selloni Lab), University of Milan-Bicocca  
Title:  DFT and TDDFT study on the electronic excitation of TiO2 nanoparticles functionalized with alizarin and cyanine dyes

Yizhi Song, CSI Postdoc, Department of Physics, Temple University
Title:  Atomic Insights into Interfacial Ion-Water Systems

Friday, February 16, 2024 (virtual, in-person)
Ian Bourg, Associate Professor, Department of Civil and Environmental Engineering and the High Meadows Environmental Institute, Princeton University
Title: Why mud is sticky (or, how clay particles interact across water films)

Friday, February 2, 2024 (virtual, in-person)
Rick Remsing, Assistant Professor, Department of Chemistry and Chemical Biology, Rutgers University
Title:  Modeling Long Range Interactions in Neural Network Potentials

Friday, December 1, 2023 (virtual, in-person)
Jinggang Lan, Simons Postdoctoral Fellow, New York University
Title:  Ab-initio Simulations of Complex Aqueous Systems

Friday, November 3, 2023¬†(virtual, in-person) – “Special” CSI seminar¬†
Linhan Du, Department of Chemical Engineering, Tsinghua University
Title:  Bio-Inspired K to Na Ion Separation and Structural Design

Friday, November 10, 2023 (virtual, in-person)
Dina Kussainova, CSI Graduate Student, Department of Chemical and Biological Engineering, Princeton University
Title:   Reactive Multiphase Equilibria of Molten Alkali Carbonates and Hydroxides using Molecular Simulations and Ab Initio-based Machine Learning Models

Jiayan Xu, Postdoc, Department of Chemistry, Princeton University
Title:  Towards Realistic Modelling in Heterogeneous Catalysis using Machine Learning Potentials

Friday, October 20, 2023 (virtual, in-person)
Yong Wong, CSI Postdoc, Department of Chemistry, Princeton University
Title:  Understanding melting and premelting using GPUMD

Ryan Szukalo, CSI Postdoc, Department of Chemistry, Princeton University
Title:   Transferable Bottom-Up Coarse-Grained Potentials





We welcome new CSI Postdoc, Yupei Zhang (Temple University) and Mr. Renix Liu (Temple University), visiting student from Peking University to the CSI center!

Congratulations to Pablo Piaggi, CSI Postdoc (Princeton University), on accepting an Ikerbasque Research Fellow  position at the NanoGUNE in Donostia-San Sebastian, Spain, starting in February 2024.

We Welcome new CSI Postdoc, Yizhi Song (Temple University) to the CSI center!

Congratulations to Fujie Tang, CSI Postdoc (Temple University), on accepting an Assistant Professor position at Xiamen University, starting in January 2024.

We welcome new CSI Postdocs, Ryan Szukalo and Yong Wang (Princeton University) to the CSI center!

Congratulations to Zachary Goldsmith, CSI Postdoc (Princeton University), who has accepted an Associate Research Scientist position at Columbia University, beginning mid-August 2023.  Zach will be appointed under Rich Friesner and work with the Columbia Center for Computational Electrochemistry.

Welcome to our 2023 summer interns, Gabriel Diaz-Espinoza, Katrina Mejia, and Yusef Wray! The students will be learning computers and simulations and mentored by CSI Postdocs and Graduate students.

Congratulations to Maria Muniz and Zhutian (Clarissa) Ding, CSI Graduate Students (Princeton University), who successfully gave their PhD defense talks in May 2023!   Maria will be joining the McKinsey & Company as an Associate in June 2023. Clarissa has accepted a position at Morgan Stanley, Quantitative Strategies starting in June 2023.

A CSI paper was published in the Nature Communications! This work is a collaboration of CSI PIs Xifan Wu and Athanassios Panagiotopoulos groups. Click here for the link to the Nature Portfolio Communities web page. The article elaborates on Water-structure modifications in salt solutions that are largely confined to ionic first solvation shells written by CSI Postdoc Chunyi Zhang. Related information can be found in the paper ‚ÄúDissolving salt is not equivalent to applying a pressure on water‚ÄĚ listed on the publications listing.

Congratulations to Roberto Car, CSI Director, who has been named a ‚Äú2021 Lifetime Fellow‚ÄĚ by the American Association for the Advancement of American (AAAS), the world‚Äôs largest general scientific and publisher of the Science family of journals.

Congratulations to Thomas E. Gartner, CSI Postdoc (Princeton University), on accepting an Assistant Professor position in the School of Chemical & Biomolecular Engineering at the Georgia Institute of Technology, starting January 2022.

Congratulations to Pablo Piaggi, CSI Postdoc, the recipient of the 2021 IBM Prize for the best PhD thesis at the Swiss Federal Institute of Technology of Lausanne. The Prize is very competitive: there is only one winner per year over all the disciplines. Pablo‚Äôs thesis, under the direction of Professor Parrinello, was titled ‚ÄúEntropy as a tool for crystal discovery‚ÄĚ.

Congratulations to Marcos F. Calegari Andrade, CSI Graduate Student (Princeton University), who successfully gave his PhD defense talk on “Deep Neural Network Simulations of Bulk and Interfacial Systems‚ÄĚ, September¬†20, 2021. Marcos will be starting a Postdoc position at Livermore National Laboratory, Livermore, CA in November 2021.

Congratulations to Shuwen Yue, CSI Graduate Student (Princeton University), who successfully gave her PhD defense talk on “Thermodynamic and transport properties of molecular fluids: From empirical force fields to machine-learning models”, August 30, 2021. Shuwen will be a Postdoc at MIT in the Department of Chemical Engineering, working in the group of Prof. Heather Kulik starting October 1st, 2021.

Congratulations to Lesheng Li, CSI Postdoc (Princeton University), on accepting an R&D Principal Engineer position at Taiwan Semiconductor Manufacturing Company, California, in early July 2021.

Congratulations to Roberto Car, CSI Director, on receiving the 2021 Benjamin Franklin Medal in Chemistry.  Roberto is receiving this award in tandem with long-time collaborator and CSI Scientific Advisory Board (SAB) member Dr. Michele Parrinello for their invention of the Car-Parrinello method, which maps the interactions of large numbers of atoms in motion.

Congratulations to Marcos Calegari Andrade, CSI Graduate student, advised by Annabella Selloni and Roberto Car, on receiving the Chemical Computing Group (CCG) Excellence Award from the American Chemical Society spring (21).

Congratulations to Patricia Vindel Zandbergen, CSI Postdoc, advised by Neepa Maitra, on receiving a Molecular Sciences Software Institute (MolSSI) Seed Software Fellowship.

Congratulations to Sebastian Dick, CSI Graduate student, advised by Marivi Fernández-Serra, on receiving the President’s Award of Stony Brook University to Distinguished Doctoral Students.

2021 INCITE Award

‚ÄúMillion atom chemical dynamics at heterogeneous aqueous interfaces‚ÄĚ was submitted to the INCITE program by Roberto Car, Athanassios Z. Panagiotopoulos, Annabella Selloni (Princeton University) `and Lin Lin (UC Berkeley).

Roberto Car will direct the INCITE project CHP115 that will be conducted by members of the Computational Chemical Center “Chemistry in Solution and at Interfaces”, in collaboration with members of the group of Prof. Lin (UC Berkeley). The project will consist of simulation studies of mass/charge transfer processes at a prototypical metal-oxide interface with aqueous solutions of variable pH. Simulation studies will use the following codes: DeePMD-kit, LAMMPS, PWDFT, and Quantum Espresso.

2020 ACM Gordon Bell Prize Awarded to Team for Machine Learning Method that Achieves Record Molecular Dynamics Simulation

ACM, the Association for Computing Machinery, named a nine-member team, drawn from Chinese and American institutions, recipients of the 2020 ACM Gordon Bell Prize for their project, ‚ÄúPushing the limit of molecular dynamics with¬†ab initio¬†accuracy to 100 million atoms with machine learning.‚ÄĚ

Winning team members include Weile Jia, University of California, Berkeley; Han Wang, Institute of Applied Physics and Computational Mathematics (Beijing, China); Mohan Chen, Peking University; Denghui Lu, Peking University; Lin Lin, University of California, Berkeley and Lawrence Berkeley National Laboratory; Roberto Car, Princeton University; Weinan E, Princeton University; and Linfeng Zhang, Princeton University.