Simulaciones científicas

Simulaciones científicas en cuadernos reales.

Vicena da al agente un JupyterLab persistente en la nube para Python científico. Pide modelado, simulaciones, cálculos, gráficos, ajuste o química computacional, y el agente crea el cuaderno con código y salidas visibles. Algunos flujos avanzados usan Rowan mediante Vicena Compute.

JupyterLab

Python + SciPy

Rowan workflows

kinetics_model.ipynb
Vicena Scientific Simulations JupyterLab notebook interface

JupyterLab agentivo

Vicena crea cuadernos, escribe celdas, las ejecuta, lee salidas, corrige errores y mantiene el cuaderno visible para inspeccionar cada paso.

Stack científico de Python

Usa Python, NumPy, SciPy, pandas, matplotlib, RDKit, PySCF, ASE, flujos del SDK de Rowan y paquetes instalables dentro del mismo entorno persistente.

Modelado impulsado por Rowan

Route selected advanced molecular modeling workflows through Vicena Compute while keeping inputs, workflow IDs, result tables, plots, and files in the notebook.

Estado de simulación persistente

Notebook files, generated figures, local datasets, Rowan workflow metadata, and installed packages stay with the Science Computer feature so later chats can continue from prior work.

Para qué sirve

Un espacio de simulación para hacer ciencia, no solo hablar de ella.

Use it for work that needs execution: notebooks, code, calculations, simulation, modeling, plots, and reproducible analysis. The agent can reason in chat, then move into Jupyter when the work needs code.

Modela un sistema

Create a notebook for ODEs, reaction kinetics, transport, growth curves, population dynamics, or parameterized scientific models.

Ejecuta cálculos

Do dimensional analysis, numerical integration, uncertainty propagation, fitting, optimization, statistics, and sanity checks with visible code.

Simula y compara

Sweep parameters, generate plots, compare scenarios, inspect residuals, and iterate until the result matches the scientific question.

Modela moléculas

Submit bounded molecular modeling jobs, poll status, retrieve results, and turn Rowan outputs into plots, tables, and CSV files.

Modelado molecular

Rowan-powered chemistry workflows, inside Vicena notebooks.

Use Vicena Compute as the interface for advanced chemistry jobs: descriptors, pKa, conformers, tautomers, docking, molecular dynamics, orbitals, and related modeling workflows. The agent keeps the notebook visible, saves outputs, and respects computation-credit limits before submission.

Explorar química computacional
Computed and reference ligand poses overlaid in a Vicena notebook

Gateway routed

Workflow IDs saved

Plots and CSV files

Notebook evidence

El cuaderno permanece visible mientras corre la ciencia.

Celdas, gráficos, figuras y artefactos permanecen visibles para inspeccionar, extender y cuestionar el trabajo en lugar de perderlo en un resumen.

CFD wake visualization

CFD wake visualization

Flow simulations and vortex/wake fields can be generated as notebook artifacts, then inspected with the model code beside them.

Graphene band structure

Graphene band structure

Interactive 3D electronic-structure plots can be generated from notebook code and inspected alongside the assumptions.

Docking pose ensemble

Docking pose ensemble

Rowan-powered molecular modeling outputs stay with the notebook as inspectable pose ensembles, figures, tables, and files.

Flujo del agente

De la pregunta al cuaderno ejecutado.

The important part is not that Vicena can write code. It can keep the code, the result, the error trace, the figure, and the scientific explanation in one reviewable notebook.

1

Planificar

Define the scientific question, assumptions, inputs, and expected outputs.

2

Escribir

Create notebook cells with code, formulas, markdown notes, and plotting logic.

3

Ejecutar

Execute cells, inspect errors and outputs, then update the notebook in place.

4

Revisar

Summarize results, limitations, next experiments, and artifacts to preserve.

Solicitudes de ejemplo

Empieza con una tarea científica, no con un cuaderno vacío.

Each request opens Vicena with a concrete notebook task. The agent should create the notebook, execute cells, and report what it learned from the outputs.