Tuan Le

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📍 Berlin, Germany

Hi! My name is Tuan and I am a 4th year Ph.D. student working in the Pfizer Machine Learning Research group in collaboration with the AI4Sciences group from FU Berlin, supervised by Djork-Arné Clevert and Frank Noé.
My research interest focuses on representation learning on molecular structures, including drug compounds and proteins using methodologies from deep learning, such as recurrent- or graph neural networks in combination with generative learning algorithms to sample novel molecules.

selected publications

  1. PILOT: equivariant diffusion for pocket-conditioned de novo ligand generation with multi-objective guidance via importance sampling
    Julian CremerTuan LeFrank NoéDjork-Arné Clevert, and 1 more author
    Chem. Sci. 2024
  2. Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
    Tuan LeJulian CremerFrank NoéDjork-Arné Clevert, and 1 more author
    In The Twelfth International Conference on Learning Representations 2024
  3. Representation Learning on Biomolecular Structures using Equivariant Graph Attention
    Tuan LeFrank Noé, and Djork-Arné Clevert
    In Learning on Graphs Conference 2022
  4. Parameterized Hypercomplex Graph Neural Networks for Graph Classification
    In Artificial Neural Networks and Machine Learning – ICANN 2021 2021
  5. Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures
    Chem. Sci. 2020