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Large Language Models (LLMs) herald a transformative era in artificial intelligence (AI). However, the expansive scale of data and parameters of LLMs requires high-demand computational and memory resources, restricting their accessibility…

Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular events make MD computationally expensive. To address this,…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML), in particular neural networks, are emerging as a…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

Machine-learned interatomic potentials (MLIPs) and force fields (i.e. interaction laws for atoms and molecules) are typically trained on limited data-sets that cover only a very small section of the full space of possible input structures.…

This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

Fueled by their remarkable ability to tackle diverse tasks across multiple domains, large language models (LLMs) have grown at an unprecedented rate, with some recent models containing trillions of parameters. This growth is accompanied by…

As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…

Neural Fields (NF) have gained prominence as a versatile framework for complex data representation. This work unveils a new problem setting termed \emph{Meta-Continual Learning of Neural Fields} (MCL-NF) and introduces a novel strategy that…

The solid acids CsH$_2$PO$_4$ and Cs$_7$(H$_4$PO$_4$)(H$_2$PO$_4$)$_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to…

Fast and accurate molecular force field (FF) parameterization is still an unsolved problem. Accurate FFs are not generally available for all molecules, like novel druglike molecules. While methods based on quantum mechanics (QM) exist to…

Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…

Molecular representations fundamentally shape how machine learning systems reason about molecular structure and physical properties. Most existing approaches adopt a discrete pipeline: molecules are encoded as sequences, graphs, or point…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

Machine learning interatomic potentials (MLIPs) have transformed materials discovery by leveraging graph neural networks (GNNs) to predict material properties with near density functional theory (DFT) accuracy. While large-scale pretrained…

This study systematically investigates two multi-fidelity strategies used to train machine-learned force fields (MLFFs) -- pre-training/fine-tuning and multi-headed training -- and elucidates the mechanisms underpinning their success. For…

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides…

Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…