Intrinsically disordered proteins (IDPs) are therapeutically important but notoriously difficult to drug because they lack stable three-dimensional structures, meaning no single binder can engage the full conformational ensemble. We are experimenting with a hierarchical swarm of AI agents that collectively tile the protein-protein interaction (PPI) surface of an IDP target by deploying specialized binder design tools across distinct epitope subspaces and scaffold topologies in parallel on the Aurora exascale supercomputer. Several analytical and coordination tools within the swarm are not pre-built but are instead generated on-the-fly by the reasoning models themselves through code generation, allowing the system to synthesize custom analysis pipelines — such as novel residue foot printing routines or binder scoring functions — in direct response to emerging experimental findings without requiring manual software development. The swarm is coordinated through a shared blackboard that maintains a five-objective Pareto archive balancing binding free energy, PPI proximity, scaffold developability, epitope coverage, and structural diversity, with frontier reasoning models like GPT-OSS-120B embedded as first-class computational components performing cross-generation hypothesis synthesis, adaptive hyperparameter governance, and cooperative/competitive binder relationship classification. The multi-objective decomposition is handled via MOEA/D, where each swarm agent owns a scalarized subproblem over a distinct region of objective space, and a suite of blackboard reasoning agents adaptively redistribute weight vectors, detect hotspot-redundant candidates via MinHash LSH, and prevent scaffold mode collapse through a closed-loop diversity controller. The net result is a system capable of autonomously discovering a diverse panel of IDP-targeting biologics that collectively disrupt a target's full PPI network — a qualitatively richer output than any single-objective or single-agent binder design approach can produce, and a concrete demonstration of autonomous scientific reasoning at exascale.
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Job Type
Full-time
Career Level
Intern
Education Level
No Education Listed
Number of Employees
1,001-5,000 employees