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Akshat Santhana Gopalan

dblp:402/3256 · DBLP profile ↗
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1ranked-venue papers
1as 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 first-author · 1 since 2021Graphics, computer vision, multimedia, augmented reality and games · 1 · 1 first-author · 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
generative flow networks
0.912025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) · AAAI 2025
Machine learning › Generative modeling
molecular generation
0.912025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) · AAAI 2025
Bioinformatics and computational biology › drug discovery
drug design
0.912025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) · AAAI 2025
Bioinformatics and computational biology › drug discovery › molecular optimization
lead optimization
0.912025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) · AAAI 2025

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

trajectory balance · 1.7graph neural network · 1.7
YearPublicationVenuePosition
2025 Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract)
abstract
This paper investigates the application of Generative Flow Networks (GFlowNets) to lead optimization in drug discovery. GFlowNets provide a novel framework for generating diverse molecular structures while optimizing for desired properties, addressing the limitations of traditional methods in exploring vast chemical spaces. We adapt GFlowNets to incrementally modify lead compounds, integrating domain-specific heuristics to guide the generation process. Our method employs the trajectory balance objective on a graph neural network (GNN), to learn a policy that samples fragments based on a multi-objective reward. The reward function ensures increase in cell permeability and similarity to the starting molecule. The results on benchmark datasets of activity cliffs demonstrate that GFlowNets can generate diverse modifications, producing optimized candidate molecules with improvement in cell permeability. This work can be extended with other pharmacokinetic properties for lead optimization in early-stage drug development, potentially accelerating the discovery of novel therapeutics.
Akshat Santhana Gopalan, Sowmya Ramaswamy Krishnan
AAAI1