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Germano Heinzelmann

dblp:371/3016 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Artificial intelligence
1 paper
Efficient and distributed learning · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 4 heaviest of 5, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Efficient and distributed learning
active learning
0.912025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning · ICML 2025
Machine learning › Efficient and distributed learning › active learning › cost-sensitive active learning
multi-fidelity active learning
0.912025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning · ICML 2025
Bioinformatics and computational biology
drug discovery
0.912025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning · ICML 2025
Bioinformatics and computational biology › molecular informatics › cheminformatics
molecule generation
0.912025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning · ICML 2025

Methods — techniques the papers use, named apart from their topics

surrogate model · 1.7molecular docking · 1.7generative model · 1.7binding free energy calculation · 1.7
YearPublicationVenuePosition
2025 MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning
abstract
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches ( 50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.
Peter Eckmann, Dongxia Wu, Germano Heinzelmann, Michael K. Gilson, Rose Yu
ICML3