Audio-Driven Co-Speech Gesture Video Generation

Co-speech gesture is crucial for human-machine interaction and digital entertainment. While previous works mostly map speech audio to human skeletons (e.g., 2D keypoints), directly generating speakers' gestures in the image domain remains unsolved. In this work, we formally define and study this challenging problem of audio-driven co-speech gesture video generation, i.e., using a unified framework to generate speaker image sequence driven by speech audio. Our key insight is that the co-speech gestures can be decomposed into common motion patterns and subtle rhythmic dynamics. To this end, we propose a novel framework, Audio-driveN Gesture vIdeo gEneration (ANGIE), to effectively capture the reusable co-speech gesture patterns as well as fine-grained rhythmic movements. To achieve high-fidelity image sequence generation, we leverage an unsupervised motion representation instead of a structural human body prior (e.g., 2D skeletons). Specifically, 1) we propose a vector quantized motion extractor (VQ-Motion Extractor) to summarize common co-speech gesture patterns from implicit motion representation to codebooks. 2) Moreover, a co-speech gesture GPT with motion refinement (Co-Speech GPT) is devised to complement the subtle prosodic motion details. Extensive experiments demonstrate that our framework renders realistic and vivid co-speech gesture video. Demo video and more resources can be found in: https://alvinliu0.github.io/projects/ANGIE

A Systematic Survey of Molecular Pre-trained Models

Obtaining effective molecular representations is at the core of a series of important chemical tasks ranging from property prediction to drug design. So far, deep learning has achieved remarkable success in learning representations for molecules through automated feature learning in a data-driven fashion. However, training deep neural networks from scratch often requires sufficient labeled molecules which are expensive to acquire in real-world scenarios. To alleviate this issue, inspired by the success of the pretrain-then-finetune paradigm in natural language processing, tremendous efforts have been devoted to Molecular Pre-trained Models (MPMs), where neural networks are pre-trained using large-scale unlabeled molecular databases and then fine-tuned for diverse downstream tasks. Despite the prosperity, this field is fast-growing and a systematic roadmap is urgently needed for both methodology advancements and practical applications in both machine learning and scientific communities. To this end, this paper provides a systematic survey of pre-trained models for molecular representations. Firstly, to motivate MPMs studies, we highlight the limitations of training deep neural networks for molecular representations. Next, we systematically review recent advances on this topic from several key perspectives including molecular descriptors, encoder architectures, pre-training strategies, and applications. Finally, we identify several challenges and discuss promising future research directions.

Structure-based Drug Design with Equivariant Diffusion Models

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Traditional SBDD pipelines start with large-scale docking of compound libraries from public databases, thus limiting the exploration of chemical space to existent previously studied regions. Recent machine learning methods approached this problem using an atom-by-atom generation approach, which is computationally expensive. In this paper, we formulate SBDD as a 3D-conditional generation problem and present DiffSBDD, an E(3)-equivariant 3D-conditional diffusion model that generates novel ligands conditioned on protein pockets. Furthermore, we curate a new dataset of experimentally determined binding complex data from Binding MOAD to provide a realistic binding scenario that complements the synthetic CrossDocked dataset. Comprehensive in silico experiments demonstrate the efficiency of DiffSBDD in generating novel and diverse drug-like ligands that engage protein pockets with high binding energies as predicted by in silico docking.

Multi-objective Deep Data Generation with Correlated Property Control

Developing deep generative models has been an emerging field due to the ability to model and generate complex data for various purposes, such as image synthesis and molecular design. However, the advancement of deep generative models is limited by challenges to generate objects that possess multiple desired properties: 1) the existence of complex correlation among real-world properties is common but hard to identify; 2) controlling individual property enforces an implicit partially control of its correlated properties, which is difficult to model; 3) controlling multiple properties under various manners simultaneously is hard and under-explored. We address these challenges by proposing a novel deep generative framework that recovers semantics and the correlation of properties through disentangled latent vectors. The correlation is handled via an explainable mask pooling layer, and properties are precisely retained by generated objects via the mutual dependence between latent vectors and properties. Our generative model preserves properties of interest while handling correlation and conflicts of properties under a multi-objective optimization framework. The experiments demonstrate our model's superior performance in generating data with desired properties.

Improving Molecular Pretraining with Complementary Featurizations

Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery. Recently, prosperous progress has been made in molecular pretraining with different molecular featurizations, including 1D SMILES strings, 2D graphs, and 3D geometries. However, the role of molecular featurizations with their corresponding neural architectures in molecular pretraining remains largely unexamined. In this paper, through two case studies -- chirality classification and aromatic ring counting -- we first demonstrate that different featurization techniques convey chemical information differently. In light of this observation, we propose a simple and effective MOlecular pretraining framework with COmplementary featurizations (MOCO). MOCO comprehensively leverages multiple featurizations that complement each other and outperforms existing state-of-the-art models that solely relies on one or two featurizations on a wide range of molecular property prediction tasks.

Controllable Data Generation by Deep Learning: A Review

Designing and generating new data under targeted properties has been attracting various critical applications such as molecule design, image editing and speech synthesis. Traditional hand-crafted approaches heavily rely on expertise experience and intensive human efforts, yet still suffer from the insufficiency of scientific knowledge and low throughput to support effective and efficient data generation. Recently, the advancement of deep learning induces expressive methods that can learn the underlying representation and properties of data. Such capability provides new opportunities in figuring out the mutual relationship between the structural patterns and functional properties of the data and leveraging such relationship to generate structural data given the desired properties. This article provides a systematic review of this promising research area, commonly known as controllable deep data generation. Firstly, the potential challenges are raised and preliminaries are provided. Then the controllable deep data generation is formally defined, a taxonomy on various techniques is proposed and the evaluation metrics in this specific domain are summarized. After that, exciting applications of controllable deep data generation are introduced and existing works are experimentally analyzed and compared. Finally, the promising future directions of controllable deep data generation are highlighted and five potential challenges are identified.

Path Integral Stochastic Optimal Control for Sampling Transition Paths

We consider the problem of Sampling Transition Paths. Given two metastable conformational states of a molecular system, eg. a folded and unfolded protein, we aim to sample the most likely transition path between the two states. Sampling such a transition path is computationally expensive due to the existence of high free energy barriers between the two states. To circumvent this, previous work has focused on simplifying the trajectories to occur along specific molecular descriptors called Collective Variables (CVs). However, finding CVs is not trivial and requires chemical intuition. For larger molecules, where intuition is not sufficient, using these CV-based methods biases the transition along possibly irrelevant dimensions. Instead, this work proposes a method for sampling transition paths that consider the entire geometry of the molecules. To achieve this, we first relate the problem to recent work on the Schrodinger bridge problem and stochastic optimal control. Using this relation, we construct a method that takes into account important characteristics of molecular systems such as second-order dynamics and invariance to rotations and translations. We demonstrate our method on the commonly studied Alanine Dipeptide, but also consider larger proteins such as Polyproline and Chignolin.

A Flexible Diffusion Model

Diffusion (score-based) generative models have been widely used for modeling various types of complex data, including images, audios, and point clouds. Recently, the deep connection between forward-backward stochastic differential equations (SDEs) and diffusion-based models has been revealed, and several new variants of SDEs are proposed (e.g., sub-VP, critically-damped Langevin) along this line. Despite the empirical success of the hand-crafted fixed forward SDEs, a great quantity of proper forward SDEs remain unexplored. In this work, we propose a general framework for parameterizing the diffusion model, especially the spatial part of the forward SDE. An abstract formalism is introduced with theoretical guarantees, and its connection with previous diffusion models is leveraged. We demonstrate the theoretical advantage of our method from an optimization perspective. Numerical experiments on synthetic datasets, MINIST and CIFAR10 are also presented to validate the effectiveness of our framework.

Pik-Fix: Restoring and Colorizing Old Photos

Restoring and inpainting the visual memories that are present, but often impaired, in old photos remains an intriguing but unsolved research topic. Decades-old photos often suffer from severe and commingled degradation such as cracks, defocus, and color-fading, which are difficult to treat individually and harder to repair when they interact. Deep learning presents a plausible avenue, but the lack of large-scale datasets of old photos makes addressing this restoration task very challenging. Here we present a novel reference-based end-to-end learning framework that is able to both repair and colorize old and degraded pictures. Our proposed framework consists of three modules: a restoration sub-network that conducts restoration from degradations, a similarity sub-network that performs color histogram matching and color transfer, and a colorization subnet that learns to predict the chroma elements of images that have been conditioned on chromatic reference signals. The overall system makes use of color histogram priors from reference images, which greatly reduces the need for large-scale training data. We have also created a first-of-a-kind public dataset of real old photos that are paired with ground truth "pristine" photos that have been that have been manually restored by PhotoShop experts. We conducted extensive experiments on this dataset and synthetic datasets, and found that our method significantly outperforms previous state-of-the-art models using both qualitative comparisons and quantitative measurements.

Pik-Fix: Restoring and Colorizing Old Photo

Restoring and inpainting the visual memories that are present, but often impaired, in old photos remains an intriguing but unsolved research topic. Decades-old photos often suffer from severe and commingled degradation such as cracks, defocus, and color-fading, which are difficult to treat individually and harder to repair when they interact. Deep learning presents a plausible avenue, but the lack of large-scale datasets of old photos makes addressing this restoration task very challenging. Here we present a novel reference-based end-to-end learning framework that is able to both repair and colorize old and degraded pictures. Our proposed framework consists of three modules: a restoration sub-network that conducts restoration from degradations, a similarity sub-network that performs color histogram matching and color transfer, and a colorization subnet that learns to predict the chroma elements of images that have been conditioned on chromatic reference signals. The overall system makes uses of color histogram priors from reference images, which greatly reduces the need for large-scale training data. We have also created a first-of-a-kind public dataset of real old photos that are paired with ground truth "pristine" photos that have been that have been manually restored by PhotoShop experts. We conducted extensive experiments on this dataset and synthetic datasets, and found that our method significantly outperforms previous state-of-the-art models using both qualitative comparisons and quantitative measurements.