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Poster
in
Workshop: Challenges in Deployable Generative AI

Goal-conditioned GFlowNets for Controllable Multi-Objective Molecular Design

Julien Roy · Pierre-Luc Bacon · Christopher Pal · Emmanuel Bengio

Keywords: [ GFlowNets ] [ Goal-conditioned RL ] [ Molecular Design ] [ Multi-objective Optimisation ]


Abstract:

In recent years, in-silico molecular design has received much attention from the machine learning community. When designing a new compound for pharmaceutical applications, there are usually multiple properties of such molecules that need to be optimised: binding energy to the target, synthesizability, toxicity, EC50, and so on. While previous approaches have employed a scalarization scheme to turn the multi-objective problem into a preference-conditioned single objective, it has been established that this kind of reduction may produce solutions that tend to slide towards the extreme points of the objective space when presented with a problem that exhibits a concave Pareto front. In this work we experiment with an alternative formulation of goal-conditioned molecular generation to obtain a more controllable conditional model that can uniformly explore solutions along the entire Pareto front.

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