Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction

Modern machine learning techniques have been extensively applied to materials science, especially for property prediction tasks. A majority of these methods address scalar property predictions, while more challenging spectral properties remain less emphasized. We formulate a crystal-to-sequence learning task and propose a novel attention-based learning method, Xtal2DoS, which decodes the sequential representation of the material density of states (DoS) properties by incorporating the learned atomic embeddings through attention networks. Experiments show Xtal2DoS is faster than the existing models, and consistently outperforms other state-of-the-art methods on four metrics for two fundamental spectral properties, phonon and electronic DoS.

Deep Attentive Belief Propagation: Integrating Reasoning and Learning for Solving Constraint Optimization Problems

Belief Propagation (BP) is an important message-passing algorithm for various reasoning tasks over graphical models, including solving the Constraint Optimization Problems (COPs). It has been shown that BP can achieve state-of-the-art performance on various benchmarks by mixing old and new messages before sending the new one, i.e., damping. However, existing methods of tuning a static damping factor for BP not only are laborious but also harm their performance. Moreover, existing BP algorithms treat each variable node's neighbors equally when composing a new message, which also limits their exploration ability. To address these issues, we seamlessly integrate BP, Gated Recurrent Units (GRUs), and Graph Attention Networks (GATs) within the message-passing framework to reason about dynamic weights and damping factors for composing new BP messages. Our model, Deep Attentive Belief Propagation (DABP), takes the factor graph and the BP messages in each iteration as the input and infers the optimal weights and damping factors through GRUs and GATs, followed by a multi-head attention layer. Furthermore, unlike existing neural-based BP variants, we propose a novel self-supervised learning algorithm for DABP with a smoothed solution cost, which does not require expensive training labels and also avoids the common out-of-distribution issue through efficient online learning. Extensive experiments show that our model significantly outperforms state-of-the-art baselines.

Pretrained Cost Model for Distributed Constraint Optimization Problems

Distributed Constraint Optimization Problems (DCOPs) are an important subclass of combinatorial optimization problems, where information and controls are distributed among multiple autonomous agents. Previously, Machine Learning (ML) has been largely applied to solve combinatorial optimization problems by learning effective heuristics. However, existing ML-based heuristic methods are often not generalizable to different search algorithms. Most importantly, these methods usually require full knowledge about the problems to be solved, which are not suitable for distributed settings where centralization is not realistic due to geographical limitations or privacy concerns. To address the generality issue, we propose a novel directed acyclic graph representation schema for DCOPs and leverage the Graph Attention Networks (GATs) to embed graph representations. Our model, GAT-PCM, is then pretrained with optimally labelled data in an offline manner, so as to construct effective heuristics to boost a broad range of DCOP algorithms where evaluating the quality of a partial assignment is critical, such as local search or backtracking search. Furthermore, to enable decentralized model inference, we propose a distributed embedding schema of GAT-PCM where each agent exchanges only embedded vectors, and show its soundness and complexity. Finally, we demonstrate the effectiveness of our model by combining it with a local search or a backtracking search algorithm. Extensive empirical evaluations indicate that the GAT-PCM-boosted algorithms significantly outperform the state-of-the-art methods in various benchmarks. The pretrained model is available at https://github.com/dyc941126/GAT-PCM.

Gaussian Mixture Variational Autoencoder with Contrastive Learning for Multi-Label Classification

Multi-label classification (MLC) is a prediction task where each sample can have more than one label. We propose a novel contrastive learning boosted multi-label prediction model based on a Gaussian mixture variational autoencoder (C-GMVAE), which learns a multimodal prior space and employs a contrastive loss. Many existing methods introduce extra complex neural modules to capture the label correlations, in addition to the prediction modules. We found that by using contrastive learning in the supervised setting, we can exploit label information effectively, and learn meaningful feature and label embeddings capturing both the label correlations and predictive power, without extra neural modules. Our method also adopts the idea of learning and aligning latent spaces for both features and labels. C-GMVAE imposes a Gaussian mixture structure on the latent space, to alleviate posterior collapse and over-regularization issues, in contrast to previous works based on a unimodal prior. C-GMVAE outperforms existing methods on multiple public datasets and can often match other models' full performance with only 50% of the training data. Furthermore, we show that the learnt embeddings provide insights into the interpretation of label-label interactions.

Materials Representation and Transfer Learning for Multi-Property Prediction

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn the underlying interactions of multiple elements, as well as the relationships among multiple properties, to facilitate property prediction in new composition spaces. To address these issues, we introduce the Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP) framework that seamlessly integrates (i) prediction using only a material's composition, (ii) learning and exploitation of correlations among target properties in multi-target regression, and (iii) leveraging training data from tangential domains via generative transfer learning. The model is demonstrated for prediction of spectral optical absorption of complex metal oxides spanning 69 3-cation metal oxide composition spaces. H-CLMP accurately predicts non-linear composition-property relationships in composition spaces for which no training data is available, which broadens the purview of machine learning to the discovery of materials with exceptional properties. This achievement results from the principled integration of latent embedding learning, property correlation learning, generative transfer learning, and attention models. The best performance is obtained using H-CLMP with Transfer learning (H-CLMP(T)) wherein a generative adversarial network is trained on computational density of states data and deployed in the target domain to augment prediction of optical absorption from composition. H-CLMP(T) aggregates multiple knowledge sources with a framework that is well-suited for multi-target regression across the physical sciences.

HOT-VAE: Learning High-Order Label Correlation for Multi-Label Classification via Attention-Based Variational Autoencoders

Understanding how environmental characteristics affect bio-diversity patterns, from individual species to communities of species, is critical for mitigating effects of global change. A central goal for conservation planning and monitoring is the ability to accurately predict the occurrence of species communities and how these communities change over space and time. This in turn leads to a challenging and long-standing problem in the field of computer science - how to perform ac-curate multi-label classification with hundreds of labels? The key challenge of this problem is its exponential-sized output space with regards to the number of labels to be predicted.Therefore, it is essential to facilitate the learning process by exploiting correlations (or dependency) among labels. Previous methods mostly focus on modelling the correlation on label pairs; however, complex relations between real-world objects often go beyond second order. In this paper, we pro-pose a novel framework for multi-label classification, High-order Tie-in Variational Autoencoder (HOT-VAE), which per-forms adaptive high-order label correlation learning. We experimentally verify that our model outperforms the existing state-of-the-art approaches on a bird distribution dataset on both conventional F1 scores and a variety of ecological metrics. To show our method is general, we also perform empirical analysis on seven other public real-world datasets in several application domains, and Hot-VAE exhibits superior performance to previous methods.

Deep Hurdle Networks for Zero-Inflated Multi-Target Regression: Application to Multiple Species Abundance Estimation

A key problem in computational sustainability is to understand the distribution of species across landscapes over time. This question gives rise to challenging large-scale prediction problems since (i) hundreds of species have to be simultaneously modeled and (ii) the survey data are usually inflated with zeros due to the absence of species for a large number of sites. The problem of tackling both issues simultaneously, which we refer to as the zero-inflated multi-target regression problem, has not been addressed by previous methods in statistics and machine learning. In this paper, we propose a novel deep model for the zero-inflated multi-target regression problem. To this end, we first model the joint distribution of multiple response variables as a multivariate probit model and then couple the positive outcomes with a multivariate log-normal distribution. By penalizing the difference between the two distributions' covariance matrices, a link between both distributions is established. The whole model is cast as an end-to-end learning framework and we provide an efficient learning algorithm for our model that can be fully implemented on GPUs. We show that our model outperforms the existing state-of-the-art baselines on two challenging real-world species distribution datasets concerning bird and fish populations.

Disentangled Variational Autoencoder based Multi-Label Classification with Covariance-Aware Multivariate Probit Model

Multi-label classification is the challenging task of predicting the presence and absence of multiple targets, involving representation learning and label correlation modeling. We propose a novel framework for multi-label classification, Multivariate Probit Variational AutoEncoder (MPVAE), that effectively learns latent embedding spaces as well as label correlations. MPVAE learns and aligns two probabilistic embedding spaces for labels and features respectively. The decoder of MPVAE takes in the samples from the embedding spaces and models the joint distribution of output targets under a Multivariate Probit model by learning a shared covariance matrix. We show that MPVAE outperforms the existing state-of-the-art methods on a variety of application domains, using public real-world datasets. MPVAE is further shown to remain robust under noisy settings. Lastly, we demonstrate the interpretability of the learned covariance by a case study on a bird observation dataset.