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#6: Scalable Low-Energy Molecular Conformer Generation with LoQI

Date and Time

  • Date: Thursday, September 24, 2026

  • Time: 9:00 AM – 10:00 AM EDT / 21:00 – 22:00 GMT+8

  • Location: Online @ Zoom Webinar

Event Details

Join AI4Life for a technical webinar exploring LoQI, a stereochemistry-aware generative model for scalable, low-energy molecular conformer generation recently accepted for publication in Nature Computational Science. The session will examine how modern generative modeling overcomes the fundamental thermodynamic and stereochemical limitations of classical force fields, how LoQI samples low-energy conformational ensembles that approach quantum-mechanical accuracy, and how computational chemists can harness controllable parameters across drug discovery and molecular design pipelines.

This webinar will be hosted by Quynh Nguyen, Director of Ecosystem Development of NYB.AI, the team behind Vecura. The format includes topic framing, a 20–25 minute technical presentation, a live Vecura workspace demonstration, followed by an interactive live Q&A session.

Speaker Information

Filipp Nikitin is a developer of LoQI, a stereochemistry-aware generative model for scalable low-energy molecular conformer generation. He recently completed his PhD at Carnegie Mellon University, where his research focused on machine learning and generative modeling for molecular structure and chemistry. He is currently a Research Scientist at NVIDIA, working on AI methods for chemistry and molecular discovery. He is participating in this session in a personal capacity. 

What you will learn

  • The computational bottlenecks of conformational space sampling and thermodynamic accuracy in small-molecule modeling.

  • How LoQI’s stereochemistry-aware generative architecture preserves chiral centers and geometric integrity.

  • Benchmark evaluations showing how LoQI approaches quantum-mechanical (QM) fidelity and relative energy ranking at scale.

  • Practical strategies and controllable parameter tuning for integrating LoQI conformers into downstream discovery workflows.

  • A live demonstration of executing LoQI natively in automated, no-code workflows on Vecura Workspace.

Register now to join the live session and bring your questions for the discussion!

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