arXiv subjects

Soumya Mondal

Publications and source records attributed to Soumya Mondal.

3 recordsLinked to original sources

arXiv2025

Graph-Coarsening for Machine Learning Coarse-grained Molecular Dynamics

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which directly influences both accuracy and interpretability of the model. Despite progress, the optimal strategy for coarse-graining remains a challenging task, highlighting the necessity for a comprehensive theoretical framework. In this work, we present a graph-based coarsening approach to develop CG models. Coarse-grained sites are obtained through edge contractions, where nodes are merged based on a local variational cost metric while preserving key spectral properties of the original graph. Furthermore, we illustrate how Message Passing Atomic Cluster Expansion (MACE) can be applied to generate ML-CG potentials that are not only highly efficient but also accurate. Our approach provides a bottom-up, theoretically grounded computational method for the development of systematically improvable CG potentials.

cond-mat.soft↗

arXiv2025

DORA: Object Affordance-Guided Reinforcement Learning for Dexterous Robotic Manipulation

Dexterous robotic manipulation remains a longstanding challenge in robotics due to the high dimensionality of control spaces and the semantic complexity of object interaction. In this paper, we propose an object affordance-guided reinforcement learning framework that enables a multi-fingered robotic hand to learn human-like manipulation strategies more efficiently. By leveraging object affordance maps, our approach generates semantically meaningful grasp pose candidates that serve as both policy constraints and priors during training. We introduce a voting-based grasp classification mechanism to ensure functional alignment between grasp configurations and object affordance regions. Furthermore, we incorporate these constraints into a generalizable RL pipeline and design a reward function that unifies affordance-awareness with task-specific objectives. Experimental results across three manipulation tasks - cube grasping, jug grasping and lifting, and hammer use - demonstrate that our affordance-guided approach improves task success rates by an average of 15.4% compared to baselines. These findings highlight the critical role of object affordance priors in enhancing sample efficiency and learning generalizable, semantically grounded manipulation policies. For more details, please visit our project website https://sites.google.com/view/dora-manip.

cs.RO↗

arXiv2022

Collective Variables for Crystallization Simulations -- from Early Developments to Recent Advances

Crystallization is one of the most important physicochemical processes which has relevance in material science, biology, and the environment. Decades of experimental and theoretical efforts have been made to understand this fundamental symmetry-breaking transition. While experiments provide equilibrium structures and shapes of crystals, they are limited to unraveling how molecules aggregate to form crystal nuclei that subsequently transform into bulk crystals. Computer simulations, mainly molecular dynamics (MD), can provide such microscopic details during the early stage of a crystallization event. Crystallization is a rare event that takes place in timescales much longer than a typical equilibrium MD simulation can sample. This inadequate sampling of the MD method can be easily circumvented by the use of enhanced sampling (ES) simulations. An ES method enhances the fluctuations of a system's slow degrees of freedom, called collective variables (CVs), by applying a bias potential, and thereby transforms the system from one state to the other within a short timescale. The most crucial part of an ES method is to find suitable CVs which often needs intuition and several trial-and-error optimization steps. Over the years, a plethora of CVs has been developed and applied in the study of crystallization. In this review, we provide a brief overview of CVs that have been developed and used in ES simulations to study crystallization from melt or solution. These CVs can be categorized mainly into four types: (i) spherical particle-based, (ii) molecular template-based, (iii) physical property-based, and (iv) CVs obtained from dimensionality reduction techniques. We present the context-based evolution of CVs, discuss the current challenges, and propose future directions to further develop effective CVs for the study of crystallization of complex systems.

cond-mat.soft↗