Cavall | Molecular Discovery

Solutions

All-in-One Discovery Platform

Powered by physics-informed machine learning models, molecular design is faster and easier than ever before. We deliver results multiple orders of magnitude faster than conventional methods — backed by DFT and lab experiments.

Energy Storage

Design and develop redox-active molecules with target thermodynamic properties for next-generation battery and energy storage devices.

Drug Discovery

Accelerate early-stage candidate development by accurately predicting molecular properties at ultra-high speeds.

Targeted Molecular Separation

Screen and generate ligand candidates optimized for selective binding to target molecules and ions, maximizing purity and efficiency across complex chemical separation workflows.

Materials Design

Evaluate thermodynamic behavior and stability of novel material candidates to guide synthesis decisions earlier in the design process.

Project EQUUS

Explore chemical space with ease and speed

Project EQUUS is our ultrafast workflow for virtually screening the thermochemical properties of organic molecules, powered by ALOE.

U.S. Provisional Application No. 63/925,603

See Project EQUUS in action

Explore our screening of more than 500,000 redox-active molecules.

Learn about Project EQUUS

The ALOE pipeline

ALOE is the open-source software developed through Project EQUUS. Starting from molecular structures, it handles stereoisomer enumeration, conformer generation, geometry optimization, ranking, and thermochemical calculations across local computers and HPC systems.

Get ALOE on GitHub