Tuan Le

Pfizer (Germany) — Germany

Computer Science · Physical Sciences

10h-index401citations43works2.02yr avg
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Research Topics

Computational Drug Discovery Methods(18), Machine Learning in Materials Science(11), Explainable Artificial Intelligence (XAI)(5), Topic Modeling(4), Bayesian Modeling and Causal Inference(4)

Publications43 total

De novo molecular structure elucidation from mass spectra via flow matching
ArXiv.org·2026Open Access
De novo molecular structure elucidation from mass spectra via flow matching
arXiv (Cornell University)·2026Open Access
Aspidistra letreae (Asparagaceae), a new species from central Vietnam
The Catalogue of Life·2026Open Access
Coupled Fragment-Based Generative Modeling with Stochastic Interpolants
2025Open Access
FLOWR.root: A flow matching based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
arXiv (Cornell University)·2025· 1 citedOpen Access
Simulations and active learning enable efficient identification of an experimentally-validated broad coronavirus inhibitor
Nature Communications·2025· 1 citedOpen Access
Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning
Journal of Cheminformatics·2025· 1 citedOpen Access
A novel distributed semi-supervised fuzzy clustering method applied on dental X-ray images
Vietnam Journal of Science and Technology/Science and Technology·2025Open Access
Latent-Conditioned Equivariant Diffusion for Structure-Based De Novo Ligand Generation
Lecture notes in computer science·2024· 3 citedOpen Access
Author response for "PILOT: equivariant diffusion for pocket-conditioned <i>de novo</i> ligand generation with multi-objective guidance <i>via</i> importance sampling"
2024
PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling
arXiv (Cornell University)·2024Open Access
Neural Amortized Inference for Nested Multi-Agent Reasoning
Proceedings of the AAAI Conference on Artificial Intelligence·2024· 3 citedOpen Access
PILOT: equivariant diffusion for pocket-conditioned <i>de novo</i> ligand generation with multi-objective guidance <i>via</i> importance sampling
Chemical Science·2024· 19 citedOpen Access
Doing Experiments and Revising Rules with Natural Language and Probabilistic Reasoning
2024
Training Chain-of-Thought via Latent-Variable Inference
arXiv (Cornell University)·2023· 2 citedOpen Access
A community effort in SARS‐CoV‐2 drug discovery
Molecular Informatics·2023· 17 citedOpen Access
Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
arXiv (Cornell University)·2023· 6 citedOpen Access
Neural Amortized Inference for Nested Multi-agent Reasoning
arXiv (Cornell University)·2023Open Access
A community effort to discover small molecule SARS-CoV-2 inhibitors
2023· 1 citedOpen Access
Cell morphology-guided <i>de novo</i> hit design by conditioning GANs on phenotypic image features
Digital Discovery·2022· 19 citedOpen Access
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Frequent Co-authors

Frank Noé(16), Djork-Arné Clevert(16), Robin Winter(10), Julian Cremer(7), Kristof T. Schütt(7), Frank Wood(6), Katarina Elez(6), Tim Hempel(6), Lluı́s Raich(6), Johannes Schimunek(5), Philipp Seidl(5), Simon Olsson(5), Hatice Gökcan(5), Filipp Gusev(5), Maria G. Kurnikova(5), Ivan P. Bosko(5), Konstantin V. Furs(5), Anna D. Karpenko(5), Mikita Shuldau(5), Artsemi Yushkevich(5)