PluGeN: Multi-Label Conditional Generation From Pre-Trained Models

Modern generative models achieve excellent quality in a variety of tasks including image or text generation and chemical molecule modeling. However, existing methods often lack the essential ability to generate examples with requested properties, such as the age of the person in the photo or the weight of the generated molecule. Incorporating such additional conditioning factors would require rebuilding the entire architecture and optimizing the parameters from scratch. Moreover, it is difficult to disentangle selected attributes so that to perform edits of only one attribute while leaving the others unchanged. To overcome these limitations we propose PluGeN (Plugin Generative Network), a simple yet effective generative technique that can be used as a plugin to pre-trained generative models. The idea behind our approach is to transform the entangled latent representation using a flow-based module into a multi-dimensional space where the values of each attribute are modeled as an independent one-dimensional distribution. In consequence, PluGeN can generate new samples with desired attributes as well as manipulate labeled attributes of existing examples. Due to the disentangling of the latent representation, we are even able to generate samples with rare or unseen combinations of attributes in the dataset, such as a young person with gray hair, men with make-up, or women with beards. We combined PluGeN with GAN and VAE models and applied it to conditional generation and manipulation of images and chemical molecule modeling. Experiments demonstrate that PluGeN preserves the quality of backbone models while adding the ability to control the values of labeled attributes.

[1]  Timo Aila,et al.  A Style-Based Generator Architecture for Generative Adversarial Networks , 2018, 2019 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[2]  Shiguang Shan,et al.  AttGAN: Facial Attribute Editing by Only Changing What You Want , 2017, IEEE Transactions on Image Processing.

[3]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..

[4]  Krzysztof Rataj,et al.  Mol-CycleGAN: a generative model for molecular optimization , 2019, Journal of Cheminformatics.

[5]  Mark Chen,et al.  Language Models are Few-Shot Learners , 2020, NeurIPS.

[6]  Taesung Park,et al.  Semantic Image Synthesis With Spatially-Adaptive Normalization , 2019, 2019 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[7]  Regina Barzilay,et al.  Analyzing Learned Molecular Representations for Property Prediction , 2019, J. Chem. Inf. Model..

[8]  Zhe Gan,et al.  Triangle Generative Adversarial Networks , 2017, NIPS.

[9]  Simon Osindero,et al.  Conditional Generative Adversarial Nets , 2014, ArXiv.

[10]  Youngjoo Jo,et al.  SC-FEGAN: Face Editing Generative Adversarial Network With User’s Sketch and Color , 2019, 2019 IEEE/CVF International Conference on Computer Vision (ICCV).

[11]  Mario Fritz,et al.  Hijack-GAN: Unintended-Use of Pretrained, Black-Box GANs , 2021, 2021 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[12]  Rui Liu,et al.  Conditional Adversarial Generative Flow for Controllable Image Synthesis , 2019, 2019 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[13]  Honglak Lee,et al.  Attribute2Image: Conditional Image Generation from Visual Attributes , 2015, ECCV.

[14]  Chuan Li,et al.  Precomputed Real-Time Texture Synthesis with Markovian Generative Adversarial Networks , 2016, ECCV.

[15]  W. Guida,et al.  The art and practice of structure‐based drug design: A molecular modeling perspective , 1996, Medicinal research reviews.

[16]  Guillaume Lample,et al.  Fader Networks: Manipulating Images by Sliding Attributes , 2017, NIPS.

[17]  Yoshua Bengio,et al.  Learning Phrase Representations using RNN Encoder–Decoder for Statistical Machine Translation , 2014, EMNLP.

[18]  Regina Barzilay,et al.  Junction Tree Variational Autoencoder for Molecular Graph Generation , 2018, ICML.

[19]  Christian Theobalt,et al.  PIE , 2020, ACM Trans. Graph..

[20]  Max Welling,et al.  Semi-supervised Learning with Deep Generative Models , 2014, NIPS.

[21]  Honglak Lee,et al.  Learning Structured Output Representation using Deep Conditional Generative Models , 2015, NIPS.

[22]  Prafulla Dhariwal,et al.  Glow: Generative Flow with Invertible 1x1 Convolutions , 2018, NeurIPS.

[23]  Yoshua Bengio,et al.  NICE: Non-linear Independent Components Estimation , 2014, ICLR.

[24]  Thomas Blaschke,et al.  Molecular de-novo design through deep reinforcement learning , 2017, Journal of Cheminformatics.

[25]  John J. Irwin,et al.  ZINC 15 – Ligand Discovery for Everyone , 2015, J. Chem. Inf. Model..

[26]  Daniel Cohen-Or,et al.  Designing an encoder for StyleGAN image manipulation , 2021, ACM Trans. Graph..

[27]  Tomasz Trzcinski,et al.  Plugin Networks for Inference under Partial Evidence , 2019, 2020 IEEE Winter Conference on Applications of Computer Vision (WACV).

[28]  Jacek Tabor,et al.  Zero Time Waste: Recycling Predictions in Early Exit Neural Networks , 2021, NeurIPS.

[29]  Pietro Perona,et al.  Recognition in Terra Incognita , 2018, ECCV.

[30]  A. Towse,et al.  The R&D Cost of a New Medicine , 2012 .

[31]  Jaakko Lehtinen,et al.  GANSpace: Discovering Interpretable GAN Controls , 2020, NeurIPS.

[32]  Ben Poole,et al.  Categorical Reparameterization with Gumbel-Softmax , 2016, ICLR.

[33]  Regina Barzilay,et al.  Learning Multimodal Graph-to-Graph Translation for Molecular Optimization , 2018, ICLR.

[34]  Sepp Hochreiter,et al.  GANs Trained by a Two Time-Scale Update Rule Converge to a Local Nash Equilibrium , 2017, NIPS.

[35]  David Duvenaud,et al.  Neural Ordinary Differential Equations , 2018, NeurIPS.

[36]  Daniel Cohen-Or,et al.  Disentangling in Latent Space by Harnessing a Pretrained Generator , 2020, ArXiv.

[37]  Olexandr Isayev,et al.  Deep reinforcement learning for de novo drug design , 2017, Science Advances.

[38]  Jianmin Bao,et al.  High-Fidelity and Arbitrary Face Editing , 2021, 2021 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[39]  Furu Wei,et al.  BERT Loses Patience: Fast and Robust Inference with Early Exit , 2020, NeurIPS.

[40]  Natalia Gimelshein,et al.  PyTorch: An Imperative Style, High-Performance Deep Learning Library , 2019, NeurIPS.

[41]  Alán Aspuru-Guzik,et al.  Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules , 2016, ACS central science.

[42]  Tudor Dumitras,et al.  Shallow-Deep Networks: Understanding and Mitigating Network Overthinking , 2018, ICML.

[43]  Jung-Woo Ha,et al.  StarGAN v2: Diverse Image Synthesis for Multiple Domains , 2020, 2020 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[44]  George Papadatos,et al.  The ChEMBL database in 2017 , 2016, Nucleic Acids Res..

[45]  Frank Guerin,et al.  Latent Space Factorisation and Manipulation via Matrix Subspace Projection , 2019, ICML.

[46]  Jaakko Lehtinen,et al.  Analyzing and Improving the Image Quality of StyleGAN , 2020, 2020 IEEE/CVF Conference on Computer Vision and Pattern Recognition (CVPR).

[47]  Bogdan Raducanu,et al.  Invertible Conditional GANs for image editing , 2016, ArXiv.

[48]  Andrea Vedaldi,et al.  Learning multiple visual domains with residual adapters , 2017, NIPS.

[49]  Richard S. Zemel,et al.  Learning Latent Subspaces in Variational Autoencoders , 2018, NeurIPS.

[50]  Regina Barzilay,et al.  Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction , 2017, J. Chem. Inf. Model..

[51]  Jacob Abernethy,et al.  On Convergence and Stability of GANs , 2018 .

[52]  Peter Wonka,et al.  StyleFlow: Attribute-conditioned Exploration of StyleGAN-Generated Images using Conditional Continuous Normalizing Flows , 2020, ArXiv.

[53]  Kyunghyun Cho,et al.  Conditional molecular design with deep generative models , 2018, J. Chem. Inf. Model..

[54]  Jeff Donahue,et al.  Large Scale GAN Training for High Fidelity Natural Image Synthesis , 2018, ICLR.