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Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. Ab initio simulations, combining energies from electronic structure with statistical mechanics, can, in principle, predict the structure of material surfaces as a function of thermodynamic variables. However, accurate energy simulations are prohibitive when coupled to the vast phase space that must be statistically sampled. Here, we present a bi-faceted computational loop to predict surface phase diagrams of multi-component materials that accelerates both the energy scoring and statistical sampling methods. Fast, scalable, and data-efficient machine learning interatomic potentials are trained on high-throughput density-functional theory calculations through closed-loop active learning. Markov-chain Monte Carlo sampling in the semi-grand canonical ensemble is enabled by using virtual surface sites. The predicted surfaces for GaN(0001) and SrTiO3(001) are in agreement with past work and suggest that the proposed strategy can model complex material surfaces and discover previously unreported surface terminations.

In this work, we present a multimodal solution to the problem of 4D face reconstruction from monocular videos. 3D face reconstruction from 2D images is an under-constrained problem due to the ambiguity of depth. State-of-the-art methods try to solve this problem by leveraging visual information from a single image or video, whereas 3D mesh animation approaches rely more on audio. However, in most cases (e.g. AR/VR applications), videos include both visual and speech information. We propose AVFace that incorporates both modalities and accurately reconstructs the 4D facial and lip motion of any speaker, without requiring any 3D ground truth for training. A coarse stage estimates the per-frame parameters of a 3D morphable model, followed by a lip refinement, and then a fine stage recovers facial geometric details. Due to the temporal audio and video information captured by transformer-based modules, our method is robust in cases when either modality is insufficient (e.g. face occlusions). Extensive qualitative and quantitative evaluation demonstrates the superiority of our method over the current state-of-the-art.

Computed Tomography (CT) scans provide detailed and accurate information of internal structures in the body. They are constructed by sending x-rays through the body from different directions and combining this information into a three-dimensional volume. Such volumes can then be used to diagnose a wide range of conditions and allow for volumetric measurements of organs. In this work, we tackle the problem of reconstructing CT images from biplanar x-rays only. X-rays are widely available and even if the CT reconstructed from these radiographs is not a replacement of a complete CT in the diagnostic setting, it might serve to spare the patients from radiation where a CT is only acquired for rough measurements such as determining organ size. We propose a novel method based on the transformer architecture, by framing the underlying task as a language translation problem. Radiographs and CT images are first embedded into latent quantized codebook vectors using two different autoencoder networks. We then train a GPT model, to reconstruct the codebook vectors of the CT image, conditioned on the codebook vectors of the x-rays and show that this approach leads to realistic looking images. To encourage further research in this direction, we make our code publicly available on GitHub: XXX.

In this paper, we propose an approach for cardiac magnetic resonance imaging (MRI), which aims to reconstruct a real-time video of a beating heart from continuous highly under-sampled measurements. This task is challenging since the object to be reconstructed (the heart) is continuously changing during signal acquisition. To address this challenge, we represent the beating heart with an implicit neural network and fit the network so that the representation of the heart is consistent with the measurements. The network in the form of a multi-layer perceptron with Fourier-feature inputs acts as an effective signal prior and enables adjusting the regularization strength in both the spatial and temporal dimensions of the signal. We examine the proposed approach for 2D free-breathing cardiac real-time MRI in different operating regimes, i.e., for different image resolutions, slice thicknesses, and acquisition lengths. Our method achieves reconstruction quality on par with or slightly better than state-of-the-art untrained convolutional neural networks and superior image quality compared to a recent method that fits an implicit representation directly to Fourier-domain measurements. However, this comes at a higher computational cost. Our approach does not require any additional patient data or biosensors including electrocardiography, making it potentially applicable in a wide range of clinical scenarios.

Interactive machine learning (IML) allows users to build their custom machine learning models without expert knowledge. While most existing IML systems are designed with classification algorithms, they sometimes oversimplify the capabilities of machine learning algorithms and restrict the user's task definition. On the other hand, as recent large-scale language models have shown, natural language representation has the potential to enable more flexible and generic task descriptions. Models that take images as input and output text have the potential to represent a variety of tasks by providing appropriate text labels for training. However, the effect of introducing text labels to IML system design has never been investigated. In this work, we aim to investigate the difference between image-to-text translation and image classification for IML systems. Using our prototype systems, we conducted a comparative user study with non-expert users, where participants solved various tasks. Our results demonstrate the underlying difficulty for users in properly defining image recognition tasks while highlighting the potential and challenges of interactive image-to-text translation systems.

This paper aims for a new generation task: non-stationary multi-texture synthesis, which unifies synthesizing multiple non-stationary textures in a single model. Most non-stationary textures have large scale variance and can hardly be synthesized through one model. To combat this, we propose a multi-scale generator to capture structural patterns of various scales and effectively synthesize textures with a minor cost. However, it is still hard to handle textures of different categories with different texture patterns. Therefore, we present a category-specific training strategy to focus on learning texture pattern of a specific domain. Interestingly, once trained, our model is able to produce multi-pattern generations with dynamic variations without the need to finetune the model for different styles. Moreover, an objective evaluation metric is designed for evaluating the quality of texture expansion and global structure consistency. To our knowledge, ours is the first scheme for this challenging task, including model, training, and evaluation. Experimental results demonstrate the proposed method achieves superior performance and time efficiency. The code will be available after the publication.

Contrastive loss has been increasingly used in learning representations from multiple modalities. In the limit, the nature of the contrastive loss encourages modalities to exactly match each other in the latent space. Yet it remains an open question how the modality alignment affects the downstream task performance. In this paper, based on an information-theoretic argument, we first prove that exact modality alignment is sub-optimal in general for downstream prediction tasks. Hence we advocate that the key of better performance lies in meaningful latent modality structures instead of perfect modality alignment. To this end, we propose three general approaches to construct latent modality structures. Specifically, we design 1) a deep feature separation loss for intra-modality regularization; 2) a Brownian-bridge loss for inter-modality regularization; and 3) a geometric consistency loss for both intra- and inter-modality regularization. Extensive experiments are conducted on two popular multi-modal representation learning frameworks: the CLIP-based two-tower model and the ALBEF-based fusion model. We test our model on a variety of tasks including zero/few-shot image classification, image-text retrieval, visual question answering, visual reasoning, and visual entailment. Our method achieves consistent improvements over existing methods, demonstrating the effectiveness and generalizability of our proposed approach on latent modality structure regularization.

Diffusion models have shown incredible capabilities as generative models; indeed, they power the current state-of-the-art models on text-conditioned image generation such as Imagen and DALL-E 2. In this work we review, demystify, and unify the understanding of diffusion models across both variational and score-based perspectives. We first derive Variational Diffusion Models (VDM) as a special case of a Markovian Hierarchical Variational Autoencoder, where three key assumptions enable tractable computation and scalable optimization of the ELBO. We then prove that optimizing a VDM boils down to learning a neural network to predict one of three potential objectives: the original source input from any arbitrary noisification of it, the original source noise from any arbitrarily noisified input, or the score function of a noisified input at any arbitrary noise level. We then dive deeper into what it means to learn the score function, and connect the variational perspective of a diffusion model explicitly with the Score-based Generative Modeling perspective through Tweedie's Formula. Lastly, we cover how to learn a conditional distribution using diffusion models via guidance.

Learning disentanglement aims at finding a low dimensional representation which consists of multiple explanatory and generative factors of the observational data. The framework of variational autoencoder (VAE) is commonly used to disentangle independent factors from observations. However, in real scenarios, factors with semantics are not necessarily independent. Instead, there might be an underlying causal structure which renders these factors dependent. We thus propose a new VAE based framework named CausalVAE, which includes a Causal Layer to transform independent exogenous factors into causal endogenous ones that correspond to causally related concepts in data. We further analyze the model identifiabitily, showing that the proposed model learned from observations recovers the true one up to a certain degree. Experiments are conducted on various datasets, including synthetic and real word benchmark CelebA. Results show that the causal representations learned by CausalVAE are semantically interpretable, and their causal relationship as a Directed Acyclic Graph (DAG) is identified with good accuracy. Furthermore, we demonstrate that the proposed CausalVAE model is able to generate counterfactual data through "do-operation" to the causal factors.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.