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Chetan Rupakheti

dblp:160/9566 · 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
Generative modeling · 100%
Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

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

TopicWeightPapersLastEvidence papers
Machine learning › Generative modeling
diffusion model
0.912025
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform · NeurIPS 2025
Machine learning › Generative modeling › diffusion model
graph diffusion model
0.912025
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform · NeurIPS 2025
Machine learning › Generative modeling
molecular generation
0.912025
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform · NeurIPS 2025
Bioinformatics and computational biology
drug discovery
0.312025
DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform · NeurIPS 2025

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

motif compression · 1.7graph diffusion · 1.7deterministic and random subgraph perturbations · 1.7
YearPublicationVenuePosition
2025 DMol: A Highly Efficient and Chemical Motif-Preserving Molecule Generation Platform
abstract
We introduce a new graph diffusion model for small drug molecule generation which simultaneously offers a 10-fold reduction in the number of diffusion steps when compared to existing methods, preservation of small molecule graph motifs via motif compression, and an average 3\% improvement in SMILES validity over the DiGress model across all real-world molecule benchmarking datasets. Furthermore, our approach outperforms the state-of-the-art DeFoG method with respect to motif-conservation by roughly 4\%, as evidenced by high ChEMBL-likeness, QED and newly introduced shingles distance scores. The key ideas behind the approach are to use a combination of deterministic and random subgraph perturbations, so that the node and edge noise schedules are codependent; to modify the loss function of the training process in order to exploit the deterministic component of the schedule; and, to ''compress'' a collection of highly relevant carbon ring and other motif structures into supernodes in a way that allows for simple subsequent integration into the molecular scaffold.
Peizhi Niu, Yu-Hsiang Wang, Vishal Rana, Chetan Rupakheti, Olgica Milenkovic
NeurIPS4