Demo Data from EDBT 2026 / reviewers in the wild / expert
Almer van der Sloot
dblp:314/6182 · also Almer M. van der Sloot
· DBLP profile ↗
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
| Topic | Weight | Papers | Last | Evidence papers |
|---|---|---|---|---|
Machine learning › Generative modeling
generative flow networks |
0.8 | 1 | 2024 | RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024 |
Machine learning › Generative modeling
molecular generation |
0.8 | 1 | 2024 | RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024 |
Bioinformatics and computational biology
molecule discovery |
0.8 | 1 | 2024 | RGFN: Synthesizable Molecular Generation Using GFlowNets · NeurIPS 2024 |
Methods — techniques the papers use, named apart from their topics
docking · 1.5GFlowNets · 1.5
| Year | Publication | Venue | Position |
|---|---|---|---|
| 2024 | RGFN: Synthesizable Molecular Generation Using GFlowNetsabstractGenerative 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 |
NeurIPS | 4 |