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Almer van der Sloot

dblp:314/6182 · also Almer M. van der Sloot · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2024
—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
Generative modeling · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
generative flow networks
0.812024
RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024
Machine learning › Generative modeling
molecular generation
0.812024
RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024
Bioinformatics and computational biology
molecule discovery
0.812024
RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024

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

docking · 1.5GFlowNets · 1.5
YearPublicationVenuePosition
2024 RGFN: Synthesizable Molecular Generation Using GFlowNets
abstract
Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.
Michal Koziarski, Andrei Rekesh, Dmytro Shevchuk, Almer van der Sloot, Piotr Gainski, Yoshua Bengio, Cheng-Hao Liu, Mike Tyers, Robert A. Batey
NeurIPS4