Dual-Space Optimization: Improved Molecule Sequence Design by Latent Prompt Transformer

Designing molecules with desirable properties, such as drug-likeliness and high binding affinities towards protein targets, is a challenging problem. In this paper, we propose the Dual-Space Optimization (DSO) method that integrates latent space sampling and data space selection to solve this problem. DSO iteratively updates a latent space generative model and a synthetic dataset in an optimization process that gradually shifts the generative model and the synthetic data towards regions of desired property values. Our generative model takes the form of a Latent Prompt Transformer (LPT) where the latent vector serves as the prompt of a causal transformer. Our extensive experiments demonstrate effectiveness of the proposed method, which sets new performance benchmarks across single-objective, multi-objective and constrained molecule design tasks.

Latent Plan Transformer: Planning as Latent Variable Inference

In tasks aiming for long-term returns, planning becomes necessary. We study generative modeling for planning with datasets repurposed from offline reinforcement learning. Specifically, we identify temporal consistency in the absence of step-wise rewards as one key technical challenge. We introduce the Latent Plan Transformer (LPT), a novel model that leverages a latent space to connect a Transformer-based trajectory generator and the final return. LPT can be learned with maximum likelihood estimation on trajectory-return pairs. In learning, posterior sampling of the latent variable naturally gathers sub-trajectories to form a consistent abstraction despite the finite context. During test time, the latent variable is inferred from an expected return before policy execution, realizing the idea of planning as inference. It then guides the autoregressive policy throughout the episode, functioning as a plan. Our experiments demonstrate that LPT can discover improved decisions from suboptimal trajectories. It achieves competitive performance across several benchmarks, including Gym-Mujoco, Maze2D, and Connect Four, exhibiting capabilities of nuanced credit assignments, trajectory stitching, and adaptation to environmental contingencies. These results validate that latent variable inference can be a strong alternative to step-wise reward prompting.

STANLEY: Stochastic Gradient Anisotropic Langevin Dynamics for Learning Energy-Based Models

We propose in this paper, STANLEY, a STochastic gradient ANisotropic LangEvin dYnamics, for sampling high dimensional data. With the growing efficacy and potential of Energy-Based modeling, also known as non-normalized probabilistic modeling, for modeling a generative process of different natures of high dimensional data observations, we present an end-to-end learning algorithm for Energy-Based models (EBM) with the purpose of improving the quality of the resulting sampled data points. While the unknown normalizing constant of EBMs makes the training procedure intractable, resorting to Markov Chain Monte Carlo (MCMC) is in general a viable option. Realizing what MCMC entails for the EBM training, we propose in this paper, a novel high dimensional sampling method, based on an anisotropic stepsize and a gradient-informed covariance matrix, embedded into a discretized Langevin diffusion. We motivate the necessity for an anisotropic update of the negative samples in the Markov Chain by the nonlinearity of the backbone of the EBM, here a Convolutional Neural Network. Our resulting method, namely STANLEY, is an optimization algorithm for training Energy-Based models via our newly introduced MCMC method. We provide a theoretical understanding of our sampling scheme by proving that the sampler leads to a geometrically uniformly ergodic Markov Chain. Several image generation experiments are provided in our paper to show the effectiveness of our method.

Molecule Design by Latent Prompt Transformer

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.

Learning Energy-Based Models by Cooperative Diffusion Recovery Likelihood

Training energy-based models (EBMs) with maximum likelihood estimation on high-dimensional data can be both challenging and time-consuming. As a result, there a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximimizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versons of a dataset, paired with an initializer model for each EBM. At each noise level, the initializer model learns to amortize the sampling process of the EBM, and the two models are jointly estimated within a cooperative training framework. Samples from the initializer serve as starting points that are refined by a few sampling steps from the EBM. With the refined samples, the EBM is optimized by maximizing recovery likelihood, while the initializer is optimized by learning from the difference between the refined samples and the initial samples. We develop a new noise schedule and a variance reduction technique to further improve the sample quality. Combining these advances, we significantly boost the FID scores compared to existing EBM methods on CIFAR-10 and ImageNet 32x32, with a 2x speedup over DRL. In addition, we extend our method to compositional generation and image inpainting tasks, and showcase the compatibility of CDRL with classifier-free guidance for conditional generation, achieving similar trade-offs between sample quality and sample diversity as in diffusion models.

Progressive Energy-Based Cooperative Learning for Multi-Domain Image-to-Image Translation

This paper studies a novel energy-based cooperative learning framework for multi-domain image-to-image translation. The framework consists of four components: descriptor, translator, style encoder, and style generator. The descriptor is a multi-head energy-based model that represents a multi-domain image distribution. The components of translator, style encoder, and style generator constitute a diversified image generator. Specifically, given an input image from a source domain, the translator turns it into a stylised output image of the target domain according to a style code, which can be inferred by the style encoder from a reference image or produced by the style generator from a random noise. Since the style generator is represented as an domain-specific distribution of style codes, the translator can provide a one-to-many transformation (i.e., diversified generation) between source domain and target domain. To train our framework, we propose a likelihood-based multi-domain cooperative learning algorithm to jointly train the multi-domain descriptor and the diversified image generator (including translator, style encoder, and style generator modules) via multi-domain MCMC teaching, in which the descriptor guides the diversified image generator to shift its probability density toward the data distribution, while the diversified image generator uses its randomly translated images to initialize the descriptor's Langevin dynamics process for efficient sampling.

Likelihood-Based Generative Radiance Field with Latent Space Energy-Based Model for 3D-Aware Disentangled Image Representation

We propose the NeRF-LEBM, a likelihood-based top-down 3D-aware 2D image generative model that incorporates 3D representation via Neural Radiance Fields (NeRF) and 2D imaging process via differentiable volume rendering. The model represents an image as a rendering process from 3D object to 2D image and is conditioned on some latent variables that account for object characteristics and are assumed to follow informative trainable energy-based prior models. We propose two likelihood-based learning frameworks to train the NeRF-LEBM: (i) maximum likelihood estimation with Markov chain Monte Carlo-based inference and (ii) variational inference with the reparameterization trick. We study our models in the scenarios with both known and unknown camera poses. Experiments on several benchmark datasets demonstrate that the NeRF-LEBM can infer 3D object structures from 2D images, generate 2D images with novel views and objects, learn from incomplete 2D images, and learn from 2D images with known or unknown camera poses.

CoopInit: Initializing Generative Adversarial Networks via Cooperative Learning

Numerous research efforts have been made to stabilize the training of the Generative Adversarial Networks (GANs), such as through regularization and architecture design. However, we identify the instability can also arise from the fragile balance at the early stage of adversarial learning. This paper proposes the CoopInit, a simple yet effective cooperative learning-based initialization strategy that can quickly learn a good starting point for GANs, with a very small computation overhead during training. The proposed algorithm consists of two learning stages: (i) Cooperative initialization stage: The discriminator of GAN is treated as an energy-based model (EBM) and is optimized via maximum likelihood estimation (MLE), with the help of the GAN's generator to provide synthetic data to approximate the learning gradients. The EBM also guides the MLE learning of the generator via MCMC teaching; (ii) Adversarial finalization stage: After a few iterations of initialization, the algorithm seamlessly transits to the regular mini-max adversarial training until convergence. The motivation is that the MLE-based initialization stage drives the model towards mode coverage, which is helpful in alleviating the issue of mode dropping during the adversarial learning stage. We demonstrate the effectiveness of the proposed approach on image generation and one-sided unpaired image-to-image translation tasks through extensive experiments.

A Tale of Two Latent Flows: Learning Latent Space Normalizing Flow with Short-run Langevin Flow for Approximate Inference

We study a normalizing flow in the latent space of a top-down generator model, in which the normalizing flow model plays the role of the informative prior model of the generator. We propose to jointly learn the latent space normalizing flow prior model and the top-down generator model by a Markov chain Monte Carlo (MCMC)-based maximum likelihood algorithm, where a short-run Langevin sampling from the intractable posterior distribution is performed to infer the latent variables for each observed example, so that the parameters of the normalizing flow prior and the generator can be updated with the inferred latent variables. We show that, under the scenario of non-convergent short-run MCMC, the finite step Langevin dynamics is a flow-like approximate inference model and the learning objective actually follows the perturbation of the maximum likelihood estimation (MLE). We further point out that the learning framework seeks to (i) match the latent space normalizing flow and the aggregated posterior produced by the short-run Langevin flow, and (ii) bias the model from MLE such that the short-run Langevin flow inference is close to the true posterior. Empirical results of extensive experiments validate the effectiveness of the proposed latent space normalizing flow model in the tasks of image generation, image reconstruction, anomaly detection, supervised image inpainting and unsupervised image recovery.

CoopHash: Cooperative Learning of Multipurpose Descriptor and Contrastive Pair Generator via Variational MCMC Teaching for Supervised Image Hashing

Leveraging supervised information can lead to superior retrieval performance in the image hashing domain but the performance degrades significantly without enough labeled data. One effective solution to boost the performance is to employ generative models, such as Generative Adversarial Networks (GANs), to generate synthetic data in an image hashing model. However, GAN-based methods are difficult to train and suffer from mode collapse issue, which prevents the hashing approaches from jointly training the generative models and the hash functions. This limitation results in sub-optimal retrieval performance. To overcome this limitation, we propose a novel framework, the generative cooperative hashing network (CoopHash), which is based on the energy-based cooperative learning. CoopHash jointly learns a powerful generative representation of the data and a robust hash function. CoopHash has two components: a top-down contrastive pair generator that synthesizes contrastive images and a bottom-up multipurpose descriptor that simultaneously represents the images from multiple perspectives, including probability density, hash code, latent code, and category. The two components are jointly learned via a novel likelihood-based cooperative learning scheme. We conduct experiments on several real-world datasets and show that the proposed method outperforms the competing hashing supervised methods, achieving up to 10% relative improvement over the current state-of-the-art supervised hashing methods, and exhibits a significantly better performance in out-of-distribution retrieval.