First workshop on Accelerating scientific discovery in Chemistry and Material Science with HPC and AI (ACMS-2025) in conjunction with HiPC 2025, December 17-20, 2025
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), December 17-20, 2025, Hyderabad, India
Description
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
Dr. Nityananda Sahu, IIT Jammu
Dr. Anita Haldar, SRM University AP
Dr. Foram Thakkar, Senior Researcher, Shell
Dr. Gerald Tennyson, Senior Scientist at TCS Research
Workshop Schedule
Organizers
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
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.
Important Dates
Submission site open (latest by): September 1, 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:
Registrations fees for HiPC 2025
Reimburse the travel cost on actuals. ( max up to AC III tier train fair from their local address to Hyderabad).
Requirement for student scholarship
1. The student must attend the full conference and the reimbursement will be made in person on the last day of the conference.
2. Each students are supposed to submit a write up on the events they have attended after each day a the front desk.
.. Present your research to be considered!
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.
Manpreet Kaur and T. J. Dhilip Kumar,Utilizing HPC in Identifying Irida-Graphene and Aza-COF as Potential Sodium-Ion Battery Anodes
Prateek Kumar Pandey, Vishal Agarwal, and Swarnendu Biswas, A Novel Method for Efficiently Computing Ewald Summation for Ionic Slab Geometries
Shardendu Shukla, Tanmay Ganeshrao Bankar, and Sourav Das, Machine Learning-Based Prediction of Hydrogen Embrittlement Susceptibility in Steel Using Artificial Neural Networks
Israrul H. Hashmi, Tarak K. Patra, and Rahul Karmakar, High Performance Computing and Machine Learning for Polymer Design
Abhishek Ojha and Sudarshan Vijay, Generation of Novel Silicon Crystal Structure with Minima Hopping and Generative Model
Debendra Meher, Nikhil V. S. Avula, and Balasubramanian Sundaram, Molecular Simulations over Trillions of Time Steps for 2000 Atoms at Quantum Accuracy using Machine-Learned Potentials
Siddharth Gautam, Sandra Liz Simon, and Vishal Agarwal, A Novel Force-Based Mixing Method for Optimising to Minimum Energy Path
Abhishek Chankapure and Tarak K. Patra, Multiscale Simulations of Sustainable Polymers
Poonam Parkar, Sudarshan Vijay, and Abhijit Chatterjee, On-the-Fly Machine Learning Interatomic Potential for Bulk PdH: Assessing Accuracy and Efficiency
Hrishi Harsora, Soham Sinha, and Tarun Agarwal, Multiscale Modelling of Metal-Organic Chemical Vapour Deposition Process
Suman Chabri and Gautam Anand, Genetic Algorithm-Based Deep Learning Framework for Phase Prediction in High Entropy Alloys Using a Phenomenological Entropy Parameter
Simran Sharma, Subodh S. Khire, Shridhar R. Gadre, and Nityananda Sahu, MTASpec Software for Vibrational Spectroscopy of Large Systems: Development and Applications
Gurshidali Palakal and Vidhyadhiraja N. S., An Efficient and Well-Benchmarked Multi-Orbital Impurity Solver for Predictive Investigations of Correlated Materials
Sree Harsha Bharadwaj H and Raghavan Ranganathan, First-Principles Screening Uncovers a New Design Space for Electrocatalysis with High-Entropy MBenes
Kartick Ramakrishnan and Phani Motamarri, Real-space Finite-Element Methods and Algorithms for DFT Calculations in the Exascale Era using Projector Augmented Wave Method
Riya K. Makvana, Trilokchand L. Kumavat, and Yogesh Sonvane, Electric Field-Induced Band Gap Modulation of β-SiP Monolayer: A First-Principles Study
Anson Thomas and Puneet Gupta, In-Silico Studies of Ceramic Oxides as Corrosion Inhibitors Using Density Functional Theory
Srinibas Nandi and Phani Motamarri, Efficient Methods for Ab Initio Modelling of Materials Using Finite-Element DFT with Meta-GGA Functionals
Nikhil Kodali and Phani Motamarri, Finite-Element Methods for Noncollinear Magnetism and Spin-Orbit Coupling in Real-Space Pseudopotential Density Functional Theory
Motahar Reza, Prathama Mainkar, and Srivari Chandrasekhar, GNN for Optimization of Synthetic Routes for Organic Targets
Chandan Prasad Sahoo and Prateek K. Jha, Tuning PLGA Properties for Drug Delivery Optimization through Computational Simulation
Mehul Darak, Kartick Ramakrishnan, and Phani Motamarri, Integrating DFT-FE with ASE via a High-Performance Socket Interface
Reshob Routh and Mithun Radhakrishna, Deciphering the Determinants of Cryptic Pocket Formation through Molecular Dynamics Simulations and Inverse Folding Approaches
Nishant Gupta, Kartick Ramakrishnan, and Phani Motamarri, Large-Scale First-Principles Electrochemical Simulations Using a Finite-Element DFT Framework
Subhashree Subhrasmita Khuntia, Debasish Chaudhuri, and Abhishek Chaudhuri, Auto-Chemotactic Systems with Optimized Secretion Rules
Contact
For any questions or doubts and quick responses, feel free to email us at : mscc-support@cdac.in
Last edit: Subhojeet Das 15 hours ago
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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), December 17-20, 2025, Hyderabad, India
Description
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
Workshop Schedule
Organizers
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
-
Publication Chair
Rahul Dethe, Centre for Development of Advanced Computing (C-DAC), India
Technical Program Committee
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:
.
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.
Important Dates
November 6, 2025November 17, 2025Joint Student Scholarship Opportunity
Sponsored by HiPC & C-DAC
One student author per accepted poster will be awarded a joint scholarship covering:
Requirement for student scholarship
1. The student must attend the full conference and the reimbursement will be made in person on the last day of the conference.
2. Each students are supposed to submit a write up on the events they have attended after each day a the front desk.
..
Present your research to be considered!
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
Accepted Posters
Contact
For any questions or doubts and quick responses, feel free to email us at :
mscc-support@cdac.in
Last edit: Subhojeet Das 15 hours ago