4 papers
My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents
César Ojeda, Darius A. Faroughy, Maryam Karimi +3
Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native e…
Prior-Fitted Functional Flow: In-Context Generative Models for Pharmacokinetics
César Ojeda, Niklas Hartung, Wilhelm Huisinga +6
We introduce Prior-Fitted Functional Flows, a generative foundation model for pharmacokinetics that enables zero-shot population synthesis and individual forecasting without manual…
Amortized In-Context Mixed Effect Transformer Models: A Zero-Shot Approach for Pharmacokinetics
César Ali Ojeda Marin, Wilhelm Huisinga, Purity Kavwele +2
Accurate dose-response forecasting under sparse sampling is central to precision pharmacotherapy. We present the Amortized In-Context Mixed-Effect Transformer (AICMET) model, a tra…
Multimodal Generative Flows for LHC Jets
Darius A. Faroughy, Manfred Opper, Cesar Ojeda
Generative modeling of high-energy collisions at the Large Hadron Collider (LHC) offers a data-driven route to simulations, anomaly detection, among other applications. A central c…