Tool contract
Each tool declares its operation, inputs, outputs and scope.
QuantumBind® Lab · the execution layer
The molecular physics execution layer for AI agents.
QuantumBind Lab brings Acellera's molecular physics applications together behind one code interface for agents. Its tools execute molecular physics. Its skills encode how Acellera prepares systems, runs calculations and carries out drug discovery workflows in software.
The execution contract
Code interface
Callable by an agent or expert system
Tools
Executable molecular physics operations
Skills
Encoded protocols, sequencing and operating
know-how
Agents reason. QuantumBind Lab executes.
01 Why it exists
Reasoning needs something real to run.
Language models can reason about chemistry. Reasoning alone does not prepare a system, launch a free energy campaign or run molecular physics.
QuantumBind Lab exposes those operations as callable tools and skills with declared boundaries. Acellera agents already call the execution layer through PlayMolecule® AI and in internal programs. An expert organisation can connect the same layer to the interface and scientific workflow it already owns.
02 Tools and skills
Drug discovery know-how, executable by an agent.
The layer combines executable tools with skills that encode how to use them, turning scientific protocols into software an agent can call.
Prepare the system
Structure preparation · SystemBuilder · membrane systems · protonation
Find and assess poses
AcePockets · AceDock · AceGraft · binding mode analysis
Rank a series
QuantumBind-RBFE · molecular dynamics · free energy workflows
Assess molecular properties
ADMET models · AceProp · molecular descriptors · property analysis
03 How the layer runs
A code interface around tools, skills and physics.
Skill logic
Skills encode the protocol, sequencing and operating know-how.
Code interface
An agent calls QuantumBind Lab through generated Python functions.
Container execution
The tool runs with its own software and dependencies.
Recorded provenance
Inputs, parameters, versions and outputs stay attached to the run.
Portable compute
Execution can target local, cluster or cloud infrastructure.
For enterprise teams
Own the execution layer your agents depend on.
QuantumBind Lab is for organisations that already own the agent, interface and scientific judgement, and want the physics layer in their own environment and operating model.
Conversations can cover deployment in your environment, integration with your agents and source licensing. Access details, commercial terms and the right support boundary are defined with each organisation.
Discuss your execution layerNeed the co-scientist?
Use QuantumBind Lab through PlayMolecule AI.
PlayMolecule AI adds program context, planning, interpretation and a route to an Acellera scientist.
Explore PlayMolecule AI