I am a computational materials scientist with a PhD in Physics, working at the interface of atomistic simulation, machine learning, and materials modeling.

My current research focuses on machine-learning interatomic potentials for polymer and soft-matter systems. I am especially interested in graph neural networks, equivariant models, generative models, and data-driven approaches for next-generation materials discovery.

class DipteshGayen:
    def __init__(self):
        self.pronouns = "He/Him"
        self.background = ["Physics", "Materials Science", "Computational Modeling"]
        self.interests = [
            "Enhanced Samplng",
            "Free energy calculation",
            "Machine-Learning Interatomic Potentials",
            "Atomistic Simulations",
            "Polymer and Soft-Matter Systems",
            "Graph Neural Networks",
            "Generative Models for Materials",
            "Next-Generation Materials"
        ]
        self.motto = "Play fearlessly. Play bold."

• Applying machine-learning interatomic potentials for polymer and biosystems.
• Deepening my understanding of graph neural networks, equivariant architectures, and generative models
• Exploring data-driven workflows for atomistic modeling and materials discovery
• Building research code for simulations, analysis, and machine-learning workflows

• Free energy perturbation method
• Machine-learning interatomic potentials
• Force-field development
• Polymer and soft-matter modeling
• Graph neural networks for materials
• Generative models for molecular and materials systems

I am open to collaborations in:

• MLIP development
• Atomistic machine learning
• Polymer and soft-matter simulations
• Data-driven materials modeling
• Computational chemistry and force-field development

• Research code and projects: GitHub
• Research website: Personal Website
• Academic background: Curriculum Vitae
• Contact: dipteshgayen.phd@gmail.com

Outside research, I enjoy karate, badminton, hiking, reading, and listening to philosophical discussions.

I am interested in spirituality in the sense of understanding the relationship between the self and the universe. I follow Advait Vedanta, or non-duality, which points toward the absence of separation between the individual self and the whole.

For a serious introduction to this perspective, I recommend the works of Acharya Prashant.

Play fearlessly. Play bold.