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We propose a series of features for the graphical user interface (GUI) of the COmputational MOdule Integrator (COMODI) \cite{Synasc05a}\cite{COMODI}. In view of the special requirements that a COMODI type of framework for scientific…
Large language models (LLMs) have enabled the automatic generation of step-by-step augmented reality (AR) instructions for a wide range of physical tasks. However, existing LLM-based AR guidance often lacks rich visual augmentations to…
Plasma physics simulations create complex datasets for which researchers need state-of-the-art visualization tools to gain insights. These datasets are 3D in nature but are commonly depicted and analyzed using 2D idioms displayed on 2D…
We introduce UViM, a unified approach capable of modeling a wide range of computer vision tasks. In contrast to previous models, UViM has the same functional form for all tasks; it requires no task-specific modifications which require…
Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…
The study of molecular dynamics simulations is largely facilitated by analysis and visualization toolsets. However, these toolsets are often designed for specific use cases and those only, while scripting extensions to such toolsets is…
Highly customized graphical user interfaces play a major role in today's software applications. There exist many technologies that support developing them. But these technologies demand writing a significant amount of unintuitive code to…
Large Language Models (LLMs) have achieved remarkable success and have been applied across various scientific fields, including chemistry. However, many chemical tasks require the processing of visual information, which cannot be…
Integration of diverse visual prompts like clicks, scribbles, and boxes in interactive image segmentation significantly facilitates users' interaction as well as improves interaction efficiency. However, existing studies primarily encode…
Artificial Intelligence (AI)-driven material design has been attracting great attentions as a groundbreaking technology across a wide spectrum of industries. Molecular design is particularly important owing to its broad application domains…
SMILEI is a collaborative, open-source, object-oriented (C++) particle-in-cell code. To benefit from the latest advances in high-performance computing (HPC), SMILEI is co-developed by both physicists and HPC experts. The code's structures,…
The study of decoding visual neural information faces challenges in generalizing single-subject decoding models to multiple subjects, due to individual differences. Moreover, the limited availability of data from a single subject has a…
Integrating large language models (LLMs) into autonomous driving motion planning has recently emerged as a promising direction, offering enhanced interpretability, better controllability, and improved generalization in rare and long-tail…
Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
While Visual Large Language Models (VLLMs) show great promise as embodied agents, they continue to face substantial challenges in spatial reasoning. Existing embodied benchmarks largely focus on passive, static household environments and…
Chemical reaction networks can be automatically generated from graph grammar descriptions, where rewrite rules model reaction patterns. Because a molecule graph is connected and reactions in general involve multiple molecules, the rewriting…
Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…
Many recently introduced enhanced sampling techniques are based on biasing coarse descriptors (collective variables) of a molecular system on the fly. Sometimes the calculation of such collective variables is expensive and becomes a…
Computing students increasingly rely on generative AI tools for programming assistance, often without formal instruction or guidance. This highlights a need to teach students how to effectively interact with AI models, particularly through…