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Deploying large language models (LLMs) on edge devices is crucial for delivering fast responses and ensuring data privacy. However, the limited storage, weight, and power of edge devices make it difficult to deploy LLM-powered applications.…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Machine learning interatomic potentials (MLIPs) have proven to be wildly useful for molecular dynamics simulations, powering countless drug and materials discovery applications. However, MLIPs face two primary bottlenecks preventing them…
Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent…
Recently, large language models (LLMs) have achieved huge success in the natural language processing (NLP) field, driving a growing demand to extend their deployment from the cloud to edge devices. However, deploying LLMs on…
Small integration time steps limit molecular dynamics (MD) simulations to millisecond time scales. Markov state models (MSMs) and equation-free approaches learn low-dimensional kinetic models from MD simulation data by performing…
In the wake of the intense effort made for the experimental CILEX project, numerical simulation cam- paigns have been carried out in order to finalize the design of the facility and to identify optimal laser and plasma parameters. These…
The linked cell list algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its…
Scientific software is often driven by multiple parameters that affect both accuracy and performance. Since finding the optimal configuration of these parameters is a highly complex task, it extremely common that the software is used…
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields…
We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new…
An issue for molecular dynamics simulations is that events of interest often involve timescales that are much longer than the simulation time step, which is set by the fastest timescales of the model. Because of this timescale separation,…
A new numerical method is presented to efficiently simulate the inelastic hard sphere (IHS) model for granular media, when fluid and frozen regions coexist in the presence of gravity. The IHS model is extended by allowing particles to…
Although existing model editing methods perform well in recalling exact edit facts, they often struggle in complex scenarios that require deeper semantic understanding rather than mere knowledge regurgitation. Leveraging the strong…
Approximate computing is an effective computing paradigm for improving the energy efficiency of error-tolerant applications. Approximate logic synthesis (ALS) is an automatic process to generate approximate circuits with reduced area,…
Large language models (LLMs) have transformed the way we think about language understanding and generation, enthralling both researchers and developers. However, deploying LLMs for inference has been a significant challenge due to their…
The method of complex Langevin simulations is a tool that can be used to tackle the complex-action problem encountered, for instance, in finite-density lattice quantum chromodynamics or real-time lattice field theories. The method is based…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
Cold-chain storage limits access to insulin for hundreds of millions of people; a thermally protective patch polymer could help, but the design space is too large for exhaustive experiment. Starting from that problem, we narrow to an…
This paper presents an implicit method for the discrete unified gas-kinetic scheme (DUGKS) to speed up the simulations of the steady flows in all flow regimes. The DUGKS is a multi-scale scheme finite volume method (FVM) for all flow…