Related papers: MIST: A Simple and Efficient Molecular Dynamics Ab…

Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…

Machine Learning Interatomic Potentials (MLIP) are a novel in silico approach for molecular property prediction, creating an alternative to disrupt the accuracy/speed trade-off of empirical force fields and density functional theory (DFT).…

Modern LLM serving now spans multi-stage pipelines including RAG retrieval and KV cache reuse, each with distinct compute, memory, and latency demands. Inference engines expose a large configuration space with no systematic navigation…

Since performance improvements of computers are stagnating, new technologies and computer paradigms are hot research topics. Memristor-based In-Memory Computing is one of the promising candidates for the post-CMOS era, which comes in many…

We present CubismAMR, a C++ library for distributed simulations with block-structured grids and Adaptive Mesh Refinement. A numerical method to solve the incompressible Navier-Stokes equations is proposed, that comes with a novel approach…

The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…

The rapid scaling of large vision pretrained models makes fine-tuning tasks more and more difficult on devices with low computational resources. We explore a new visual adaptation paradigm called separated tuning, which treats large…

The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and…

Merlin++ is a C++ charged-particle tracking library developed for the simulation and analysis of complex beam dynamics within high energy particle accelerators. Accurate simulation and analysis of particle dynamics is an essential part of…

Multiple instance learning (MIL) is the dominant framework for whole-slide image analysis in computational pathology, typically combining a frozen patch encoder, a projection layer, and a slide-level aggregator. While encoders and…

In this paper we announce the public release of a massively-parallel, GPU-accelerated software, which is the first to combine both coarse-grained molecular dynamics and field-theoretical simulations in one simulation package. MATILDA.FT…

Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…

Continual Learning with Pre-trained Models holds great promise for efficient adaptation across sequential tasks. However, most existing approaches freeze PTMs and rely on auxiliary modules like prompts or adapters, limiting model plasticity…

While existing quantum hardware resources have limited availability and reliability, there is a growing demand for exploring and verifying quantum algorithms. Efficient classical simulators for high-performance quantum simulation are…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

A new version release (2.0) of the molecular simulation tool ms2 [S. Deublein et al., Comput. Phys. Commun. 182 (2011) 2350] is presented. Version 2.0 of ms2 features a hybrid parallelization based on MPI and OpenMP for molecular dynamics…

The increasing complexity and diversity of hardware accelerators in modern computing systems demand flexible, low-overhead program analysis tools. We present PASTA, a low-overhead and modular Program AnalysiS Tool Framework for…

All-atom molecular dynamics (MD) computer simulations are a valuable tool for characterizing the conformational ensembles of intrinsically disordered proteins (IDPs). IDP conformational ensembles are highly heterogeneous and contain…

MuSim is a new user-friendly program designed to interface to many different particle simulation codes, regardless of their data formats or geometry descriptions. It presents the user with a compelling graphical user interface that includes…

Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is…