Related papers: PLUMED-GUI: an environment for the interactive dev…
Guiding biological systems toward desired states, such as morphogenetic outcomes, remains a fundamental challenge with far-reaching implications for medicine and synthetic biology. While large language models (LLMs) have enabled natural…
Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…
The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Laboratories are prone to severe injuries from minor unsafe actions, yet continuous safety monitoring -- beyond mandatory pre-lab safety training -- is limited by human availability. Vision language models (VLMs) offer promise for…
Graphical User Interface (GUI) grounding is commonly framed as a coordinate prediction task -- given a natural language instruction, generate on-screen coordinates for actions such as clicks and keystrokes. However, recent Vision Language…
The use of adaptive workflow management for in situ visualization and analysis has been a growing trend in large-scale scientific simulations. However, coordinating adaptive workflows with traditional procedural programming languages can be…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
Utilizing functional elements in an industrial environment, such as displays and interactive valves, provide effective possibilities for robot training. When preparing simulations for robots or applications that involve high-level scene…
Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…
Understanding long-context visual information remains a fundamental challenge for vision-language models, particularly in agentic tasks such as GUI control and web navigation. While web pages and GUI environments are inherently structured…
Computational Grids are emerging as a platform for next-generation parallel and distributed computing. Large-scale parametric studies and parameter sweep applications find a natural place in the Grid?s distribution model. There is little or…
Ensuring the functional correctness and safety of autonomous vehicles is a major challenge for the automotive industry. However, exhaustive physical test drives are not feasible, as billions of driven kilometers would be required to obtain…
Architects adopt visual scripting and parametric design tools to explore more expansive design spaces (Coates, 2010), refine their thinking about the geometric logic of their design (Woodbury, 2010), and overcome conventional software…
We present a framework for efficiently performing Monte Carlo wave-function simulations in cavity QED with moving particles. It relies heavily on the object-oriented programming paradigm as realised in C++, and is extensible and applicable…
Vision-Language-Action (VLA) models drive next-generation autonomous systems, but training them requires scalable, high-quality annotations from complex environments. Current cloud pipelines rely on generic vision-language models (VLMs)…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
Molecular dynamics (MD) simulations are essential for understanding biomolecular systems but remain challenging to automate. Recent advances in large language models (LLM) have demonstrated success in automating complex scientific tasks…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…