Workshop on Accelerating Scientific Discovery in Chemistry and Material Science with HPC and AI (ACMS 2025)
Held in conjunction with the 32nd IEEE International Conference on High Performance Computing, Data, and Analytics (HiPC 2025) on December 17, 2025, Hyderabad, India
About the workshop
The National Supercomputing Mission (NSM) is a Government of India initiative to empower research and innovation through a world-class supercomputing ecosystem. NSM is built on four key pillars: infrastructure (deployment of supercomputers), application development, human resources and skill development, and research & development for next-generation technologies. Under application development, the Material Science and Computational Chemistry (MSCC) software project focuses on developing advanced software tools for Materials modeling and Chemistry simulations on HPC platforms.
The Workshop (ACMS-2025) brings together researchers, scientists, and developers from the fields of Chemistry, Materials Science, and Computational Science who are involved with the use of HPC and AI for scientific discovery. The Computational Material Science and Chemistry domain relies on algorithms ranging from atomistic DFT calculations to mesoscale simulations (like phase field modeling) to classical molecular dynamics driven by Computational Science on an HPC platform for scientific outcomes.
The workshop provides a platform to explore emerging challenges, present recent innovations, and discuss methodologies and tools, both open-source and indigenously developed. The workshop will feature keynote talks followed by invited talks by eminent researchers and developers (domain scientists) of software, such as AMDKIIT, ANN-CI, MTA, μ2mech, LITESOPH, DFT-FE, MicroSim, and ρ-CP. Software drives the discovery through explorations of the properties of atoms, molecules, clusters, alloys, biomolecules, and composite materials. Despite their potential, the user base for these tools remains limited due to a lack of awareness, accessibility, and focused training. This kind of intervention provides a stimulus to the movement among domain scientists to promote a community-driven software suite.
Speakers
- Prof. Phani Motamarri, IISc, Bangalore
- Prof. Abhik N. Choudhury, IISc, Bangalore
- Prof. Debashree Ghosh, IACS, Kolkata
- Prof. Abhijit Chatterjee, IIT Bombay
- Prof. Shyamprasad Karagadde, IIT Bombay
- Prof. Nisanth Nair, IIT Kanpur
- Prof. Rajdip Mukherjee, IIT Kanpur
- Dr. Nityananda Sahu, IIT Jammu
- Dr. Anita Halder, SRM University, AP
Call for Posters / Topics of Interest
The poster session aims to provide a forum for researchers, students, and industry practitioners to present early-stage research, case studies, tools, or ongoing work related to the theme of the workshop, including but not limited to:
- Molecular Quantum Chemistry
- Density Functional Theory for Materials
- Materials modelling at the Mesoscale, Microstructure, and Kinetics
- Soft Matter simulations
- Strongly Correlated Electron Systems
- Artificial Intelligence/Machine Learning for Chemistry and Materials Science discovery
We encourage submissions covering the broad area of Chemistry and Materials Science Applications on HPC platforms that present novel ideas, work in progress (including preliminary results and recent developments). The scope of the ACMS workshop is on computational methods in Chemistry and Materials Science, which are leveraged by HPC, to study a range of materials systems, their properties, and the phenomena underlying their behavior. We expect the posters to emphasize the underlying computational methodology, its algorithmic complexity, inherent parallelism, and scaling challenges, and showcase the computational efforts required for materials discovery/phenomena. Following the theme of HiPC, we seek entries with the spirit of AI/ML-driven Chemistry and Materials science discovery, covering the entire landscape of Computational Chemistry and Materials Science, enabling the ACMS workshop to emerge as a forum for researchers in this domain. The poster session is an excellent opportunity for feedback and informal networking.
Poster Submissions: General Guidelines
Participants are invited to submit a 2-page extended abstract (including figures, tables, and references) of their posters. Poster submissions should not exceed two (2) single-spaced double-column pages using 10-point size font on 8.5×11-inch pages (IEEE conference style), including figures, tables, and references.
The templates are available here https://www.ieee.org/conferences/publishing/templates.html
Poster Submission link
Please use this link to submit the poster : https://easychair.org/conferences?conf=acms2025
Important Dates
- Submission site open (latest by): September 1, 2025
- Poster submissions (latest by): October 10, 2025
- Author notifications (latest by): November 6, 2025
- Camera-ready version (firm deadline): November 14, 2025
- Workshop Date: December 17, 2025
Joint Student Scholarship Opportunity
Sponsored by HiPC & C-DAC
One student author per accepted poster will be awarded a joint scholarship covering:
- Registration fees for HiPC 2025
- Reimburse the travel cost on actuals. ( max up to AC II tier train fair from their local address to Hyderabad).
Requirement for student scholarship
- The student must attend the full conference, and the reimbursement will be made in person on the last day of the conference.
- Each studentis supposed to submit a write-up on the events they have attended after each day to the front desk.
Present your research to be considered!
Organizing Committee
Workshop Chair(s)
Nisha Agrawal, Centre for Development of Advanced Computing (C-DAC), India
Co-Chair(s)
Dr. V Venkatesh Shenoi, Centre for Development of Advanced Computing (C-DAC), India
Publicity Chair
- Ashish Nayak, Centre for Development of Advanced Computing (C-DAC), India
- Dr. Paramita Ghosh, Centre for Development of Advanced Computing (C-DAC), India
- Rahul Dethe, Centre for Development of Advanced Computing (C-DAC), India
- Subhojeet Das, Centre for Development of Advanced Computing (C-DAC), India
Publication Chair
Rahul Dethe, Centre for Development of Advanced Computing (C-DAC), India
Technical Program Committee
- Dr. V Venkatesh Shenoi, C-DAC
- Nisha Agrawal, C-DAC
- Prof. Nisanth Nair, IIT Kanpur
- Prof. Rajdip Mukherjee, IIT Kanpur
- Prof. Varadharajan Srinivasan, IISER Bhopal
- Prof. Debashree Ghosh, IACS, Kolkata
Contact
For any questions or doubts, and quick responses, feel free to email us at: mscc-support[at]cdac[dot]in