Multi-modal conditioning for metal-organic frameworks generation using 3D modeling techniques

1Korea Advanced Institue of Science and Technology, 2NVIDIA Corporation

Abstract

The design of porous materials with user-desired properties has been a great interest for the last few decades. However, the flexibility of target properties has been highly limited, and targeting multiple properties of diverse modalities simultaneously has been scarcely explored. Furthermore, although deep generative models have opened a new paradigm in materials generation, their incorporation into porous materials such as metal-organic frameworks (MOFs) has not been satisfactory due to their structural complexity. In this work, we introduce MOFFUSION, a latent diffusion model that addresses the aforementioned challenges. Signed distance functions (SDFs) were employed for the input representation of MOFs, marking their first usage in representing porous materials for generative models. Using the suitability of SDFs in describing complicated pore structures, MOFFUSION exhibited exceptional generation performance, and demonstrated its versatile capability of conditional generation with handling diverse modalities of data, including numeric, categorical, text data, and their combinations.

MOFFUSION Architecture

Signed Distance Function

Within MOFFUSION, signed distance functions (SDFs) were used as an input representation for MOFs, marking their first implementation in porous materials generation.

SDF for MOF

SDFs successfully capture the geomtric features of MOFs, and accurately represent the intrinsic pore morphology of various MOFs.

Conditional Generation

1. Conditioning on Numeric Data

2. Conditioning on Categorical Data

3. Conditioning on Text Data

Pore Crafting

MOFFUSION's intrinsic capability of finely tailoring the pore morphology of generated samples.