Related papers: PLUMED-GUI: an environment for the interactive dev…
Recent efforts to enable visual navigation using large language models have mainly focused on developing complex prompt systems. These systems incorporate instructions, observations, and history into massive text prompts, which are then…
We introduce Controller-Embedded Language Model Interactions (CELI), a framework that integrates control logic directly within language model (LM) prompts, facilitating complex, multi-stage task execution. CELI addresses limitations of…
Generative text-to-image models have gained great popularity among the public for their powerful capability to generate high-quality images based on natural language prompts. However, developing effective prompts for desired images can be…
Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…
Vibe Coding (VC) is a form of software development assisted by generative AI, in which developers describe the intended functionality or logic via natural language prompts, and the AI system generates the corresponding source code. VC can…
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the electronic contributions to the various molecular structures…
Process mining extends far beyond process discovery and conformance checking, and also provides techniques for bottleneck analysis and organizational mining. However, these techniques are mostly backward-looking. PMSD is a web application…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…
Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances.…
Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational…
The recent surge in artificial intelligence, particularly in multimodal processing technology, has advanced human-computer interaction, by altering how intelligent systems perceive, understand, and respond to contextual information (i.e.,…
Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual…
This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive Bio-NanoRobotic prototyping. Using simulated Bio-Nano environments in VR, the operator can…
Generating molecular graphs with desired chemical properties driven by deep graph generative models provides a very promising way to accelerate drug discovery process. Such graph generative models usually consist of two steps: learning…
Multimodal large language models (MLLMs) have emerged as pivotal tools in enhancing human-computer interaction. In this paper we focus on the application of MLLMs in the field of graphical user interface (GUI) elements structuring, where…
Graph rewrite systems are powerful tools to model and study complex problems in various fields of research. Their successful application to chemical reaction modelling on a molecular level was shown but no appropriate and simple system is…
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…
Large Language Models are transforming software engineering, yet prompt management in practice remains ad hoc, hindering reliability, reuse, and integration into industrial workflows. We present Prompt-with-Me, a practical solution for…
Large vision-language models (VLMs) have shown promising capabilities in scene understanding, enhancing the explainability of driving behaviors and interactivity with users. Existing methods primarily fine-tune VLMs on on-board multi-view…
Simulating particle dynamics with high fidelity is crucial for solving real-world interaction and control tasks involving liquids in design, graphics, and robotics. Recently, data-driven approaches, particularly those based on graph neural…