Related papers: PLUMED 2: New feathers for an old bird
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
The integration of AI assistants into software development workflows is rapidly evolving, shifting from automation-assisted tasks to collaborative interactions between developers and AI. Large Language Models (LLMs) have demonstrated their…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…
Motivation: Detailed mechanistic models of biological processes can pose significant challenges for analysis and parameter estimations due to the large number of equations used to track the dynamics of all distinct configurations in which…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
Recent advances in large language models (LLMs) have significantly accelerated progress in code translation, enabling more accurate and efficient transformation across programming languages. While originally developed for natural language…
Recommender systems play a pivotal role in providing relevant content to users. With the rapid development of large language models (LLMs), researchers have begun utilizing LLMs to build more powerful recommender systems. However, existing…
Despite LLMs' excellent code creation capabilities, multilingual code generation remains extremely challenging. To address this, we intent to improve the multi-programming-lingual (MultiPL) performance of the base LLMs while retaining the…
Molecular dynamics simulations have emerged as a fundamental instrument for studying biomolecules. At the same time, it is desirable to perform simulations of a collection of particles under various conditions in which the molecules can…
Model reprogramming adapts pretrained models to downstream tasks by modifying only the input and output spaces. Visual reprogramming (VR) is one instance for vision tasks that adds a trainable noise pattern (i.e., a visual prompt) to input…
Vision-Language Models (VLMs) have advanced rapidly within the unified Transformer architecture, yet their deployment on resource-constrained devices remains challenging due to high computational complexity. While pruning has emerged as an…
The integration of Large Language Models (LLMs) into autonomous driving systems offers promising enhancements in environmental understanding and decision-making. However, the substantial computational demands of deploying LLMs locally on…
Vision-Language Models (VLMs) have emerged as a promising paradigm in autonomous driving (AD), providing a unified framework for perception and decision-making. However, their real-world deployment is hindered by significant computational…
The NLP community has witnessed steep progress in a variety of tasks across the realms of monolingual and multilingual language processing recently. These successes, in conjunction with the proliferating mixed language interactions on…
As space exploration advances, underground environments are becoming increasingly attractive due to their potential to provide shelter, easier access to resources, and enhanced scientific opportunities. Although such environments exist on…
With the emergence of various molecular tasks and massive datasets, how to perform efficient training has become an urgent yet under-explored issue in the area. Data pruning (DP), as an oft-stated approach to saving training burdens,…
Recent works have shown that powerful pre-trained language models (PLM) can be fooled by small perturbations or intentional attacks. To solve this issue, various data augmentation techniques are proposed to improve the robustness of PLMs.…
We overview the ensmallen numerical optimization library, which provides a flexible C++ framework for mathematical optimization of user-supplied objective functions. Many types of objective functions are supported, including general,…
This paper provides the description of a novel, multi-purpose spline library. In accordance with the increasingly diverse modes of usage of splines, it is multi-purpose in the sense that it supports geometry representation, finite element…
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along the three principal dimensions of…