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Workshop: AI for Accelerated Materials Design (AI4Mat)

Multi-Objective GFlowNets

Moksh Jain · Sharath Chandra Raparthy · Alex Hernandez-Garcia · Jarrid Rector-Brooks · Yoshua Bengio · Santiago Miret · Emmanuel Bengio

Keywords: [ material design ] [ Multi-Objective Optimization ] [ Generative Flow Networks ]


In many applications of machine learning, like drug discovery and material design, the goal is to generate candidates that simultaneously maximize a set of objectives. As these objectives are often conflicting, there is no single candidate that simultaneously maximizes all objectives, but rather a set of Pareto-optimal candidates where one objective cannot be improved without worsening another. Moreover, these objectives, when considered in practice are often under-specified, making diversity of candidates a key consideration. The existing multi-objective optimization methods focus predominantly on covering the Pareto front, failing to capture diversity in the space of candidates. Motivated by the success of GFlowNets for generation of diverse candidates in a single objective setting, in this paper we consider Multi-Objective GFlowNets (MOGFNs). MOGFNs consist of a Conditional GFlowNet which models a family of single-objective sub-problems derived by decomposing the multi-objective optimization problem. Our work is the first to empirically demonstrate conditional GFlowNets. Through a series of experiments on synthetic as well as practically relevant material design and drug discovery tasks, we empirically demonstrate that MOGFNs outperform existing methods in terms of hypervolume, R2-distance and candidate diversity. We also demonstrate the effectiveness of MOGFNs over existing methods in active learning settings.

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