EVENTS
CSI Workshop: Deep Modeling for Molecular Simulation 2024
We had our Deep Modeling for Molecular Simulation workshop on June 25-28, 2024, in Princeton, NJ. The four-day event had scientific lectures in the mornings and hands-on sessions in the afternoons. Workshop program and flyer.
We appreciate our invited speakers, Roberto Car (Princeton/CSI Center), Ismaila Dabo (Penn State), Pablo Debenedetti (Princeton/CSI Center), Lucien Dupuy (Rutgers University/CSI Center), Sharon Hammes-Schiffer (Princeton), Pablo Piaggi (CIC nanoGUNE), Andrew Peterson (Brown University), Enrico Trizio (Italian Institute of Technology), Hong-Zhou Ye (University of Maryland) and Linfeng Zhang (DP Technology/AI for Science Institute, Beijing), who took time out of their busy schedules to present their scientific lectures. Pablo Piaggi (former Postdoc) and Linfeng Zhang (former grad student) were both apart of the CSI Center before moving on to other opportunities.
The hands-on sessions covered state-of-the-art topics in the application of deep learning to molecular simulations including:
- electronic structure calculations (Quantum ESPRESSO),
- learning of the ab initio potential energy surface (DeePMD-kit)
- learning of electronic Wannier centers (Wannier90 + DeePMD-kit)
- training models with long-range interactions (DeePMD-kit)
- enhanced sampling methods (Plumed) and new Committor Methods
We had 50 total participants (37 + 13 (Princeton/PPPL)) apply. Participants registered from Bangladesh, Cameroon, Canada, China, Columbia, Germany India, Italy, Mexico, Pakistan, Saudia Arabia, South Africa, Sweden, Tanzania and the United States. We thank all the participants who were excited to hear the lectures, participate in the hands-on tutorial and poster sessions make our workshop successful! We hope that the participants continue their discussions and bonding experience well after the workshop.
Congratulations again to our 2 winners for the best posters, Jinggang Lan (New York University) and Chloe Renfro (Georgia Institute of Technology)!
Special thanks to our tutors and organizers for their dedication in organizing this workshop.
Organizers: Roberto Car, Ryan Szukalo, and Clarice Gethers-Mubarak (Princeton University)
Tutorial preparation and tutoring: Yixiao Chen, Ruiqi Gao, Yifan Li, Abhinav Raman, Ryan Szukalo, Yong Wong, Pinchen Xie, Jiayan Xu, Chunyi Zhang, Enrico Trizio and Peilin Kang (Italian Institute of Technology)
Virtual machine software setup: Yifan Li and Ryan Szukalo
Conference & Events: Emily Crosby (Princeton University)
Research Computing Cloud Architect: Irene Kopaliani (Princeton Research Computing)
Hosts: Ryan Szukalo, Yong Wong and Chunyi Zhang (Princeton University, CSI center)
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 – April 26, 2024
Application: https://forms.gle/nC8u8bqhywnjkFSj6 (closed)
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
BI-MONTHLY SEMINAR SERIES
Friday, June 7, 2024 (virtual, in-person)
Shoaib Khalid, Research Associate, Princeton Plasma Physics Laboratory (PPPL)
Title: Effect of uniaxial strain on electronic structure and role of defects in transition metal dichalcogenides (TMDs)
Abhinav S. Raman, VSRC Postdoc, Department of Chemistry, Princeton University
Title: Insights into the structure and dynamics of K+ ions at the muscovite-water interface from deep potential simulations
Friday, May 31, 2024 (virtual, in-person)
Renxi Liu, VSRC, Peking University, (Xifan Wu Lab – Temple University)
Title: Study the Density Anomaly of Water by Deep Potential Method
Friday, May 24, 2024 (virtual, in-person)
Yuri Barsukov, Research Associate, Princeton Plasma Physics Laboratory (PPPL)
Title: Multi-scale modeling of boron nitride nanotube precursors formation during high temperature synthesis
Friday, May 10, 2024 (virtual, in-person)
Akasha Gupta, FFPS Fellow, Department of Astrophysical Sciences, Princeton University
Title: From the galactic to atomic scale: understanding planet formation and evolutionTBA
Friday, April 26, 2024 (virtual, in-person)
Lorenzo Agosta, VSRC (Selloni Lab), Uppsala University, Sweden
Title: The role of confined water at metal oxide interfaces in ambient conditions
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: Iron spin crossover in the Earth’s mantle and consequences for thermochemical equilibrium
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
SCIENCE HIGHLIGHTS
We welcome new CSI Postdoc, Zheng Yu (Princeton University) to the CSI center!
Congratulations to Bingjia Yang, CSI Graduate Students (Princeton University), who successfully gave her PhD defense talk in June 2024! Bingjia will be joining Merck as a Postdoc in July 2024.
Welcome to our 2024 summer interns, Masarrah Abdur-Rahman (Brooklyn College (CUNY), Haritha Lakshmanan (Brooklyn College (CUNY)), Michaela Ververi (University of Arizona)! The students will be learning computers and simulations and mentored by CSI Postdocs and Graduate students.
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 (The City College of New York (CUNY)), Katrina Mejia (Rutgers University- Newark), and Yusef Wray (Macaulay Honors College at Hunter College (CUNY))! 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 “Dissolving salt is not equivalent to applying a pressure on water” listed on the publications listing.
Congratulations to Roberto Car, CSI Director, who has been named a “2021 Lifetime Fellow” by the American Association for the Advancement of American (AAAS), the world’s 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’s thesis, under the direction of Professor Parrinello, was titled “Entropy as a tool for crystal discovery”.
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”, 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.
“Million atom chemical dynamics at heterogeneous aqueous interfaces” 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.
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, “Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning.”
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.
INTERNAL MEETINGS