15 citations · 20 across the 4 of their papers we have counts for
5 papers
UniFFBench: Evaluating Universal Machine Learning Force Fields Against Experimental Measurements
Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales +5
Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evalua…
Foundational Large Language Models for Materials Research
Vaibhav Mishra, Somaditya Singh, Dhruv Ahlawat +7
Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual da…
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan +7
Equivariant graph neural networks force fields (EGraFFs) have shown great promise in modelling complex interactions in atomic systems by exploiting the graphs' inherent symmetries.…
StriderNET: A Graph Reinforcement Learning Approach to Optimize Atomic Structures on Rough Energy Landscapes
Vaibhav Bihani, Sahil Manchanda, Srikanth Sastry +2
Optimization of atomic structures presents a challenging problem, due to their highly rough and non-convex energy landscape, with wide applications in the fields of drug design, ma…
Unsupervised Graph Neural Network Reveals the Structure--Dynamics Correlation in Disordered Systems
Vaibhav Bihani, Sahil Manchanda, Sayan Ranu +1
Learning the structure--dynamics correlation in disordered systems is a long-standing problem. Here, we use unsupervised machine learning employing graph neural networks (GNN) to i…