Polymer simulation with both accuracy and efficiency is a challenging task. Machine learning (ML) forcefields have been developed to achieve both the accuracy of ab initio methods and the efficiency of empirical force fields. However, existing ML force fields are usually limited to single-molecule settings, and their simulations are not robust enough. In this paper, we present PolyGET, a new framework for Polymer Forcefields with Generalizable Equivariant Transformers. PolyGET is designed to capture complex quantum interactions between atoms and generalize across various polymer families, using a deep learning model called Equivariant Transformers. We propose a new training paradigm that focuses exclusively on optimizing forces, which is different from existing methods that jointly optimize forces and energy. This simple force-centric objective function avoids competing objectives between energy and forces, thereby allowing for learning a unified forcefield ML model over different polymer families. We evaluated PolyGET on a large-scale dataset of 24 distinct polymer types and demonstrated state-of-the-art performance in force accuracy and robust MD simulations. Furthermore, PolyGET can simulate large polymers with high fidelity to the reference ab initio DFT method while being able to generalize to unseen polymers.
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Generative self-supervised learning (SSL) has exhibited significant potential and garnered increasing interest in graph learning. In this study, we aim to explore the problem of generative SSL in the context of heterogeneous graph learning (HGL). The previous SSL approaches for heterogeneous graphs have primarily relied on contrastive learning, necessitating the design of complex views to capture heterogeneity. However, existing generative SSL methods have not fully leveraged the capabilities of generative models to address the challenges of HGL. In this paper, we present HGCVAE, a novel contrastive variational graph auto-encoder that liberates HGL from the burden of intricate heterogeneity capturing. Instead of focusing on complicated heterogeneity, HGCVAE harnesses the full potential of generative SSL. HGCVAE innovatively consolidates contrastive learning with generative SSL, introducing several key innovations. Firstly, we employ a progressive mechanism to generate high-quality hard negative samples for contrastive learning, utilizing the power of variational inference. Additionally, we present a dynamic mask strategy to ensure effective and stable learning. Moreover, we propose an enhanced scaled cosine error as the criterion for better attribute reconstruction. As an initial step in combining generative and contrastive SSL, HGCVAE achieves remarkable results compared to various state-of-the-art baselines, confirming its superiority.
The combination of deep reinforcement learning (DRL) with ensemble methods has been proved to be highly effective in addressing complex sequential decision-making problems. This success can be primarily attributed to the utilization of multiple models, which enhances both the robustness of the policy and the accuracy of value function estimation. However, there has been limited analysis of the empirical success of current ensemble RL methods thus far. Our new analysis reveals that the sample efficiency of previous ensemble DRL algorithms may be limited by sub-policies that are not as diverse as they could be. Motivated by these findings, our study introduces a new ensemble RL algorithm, termed \textbf{T}rajectories-awar\textbf{E} \textbf{E}nsemble exploratio\textbf{N} (TEEN). The primary goal of TEEN is to maximize the expected return while promoting more diverse trajectories. Through extensive experiments, we demonstrate that TEEN not only enhances the sample diversity of the ensemble policy compared to using sub-policies alone but also improves the performance over ensemble RL algorithms. On average, TEEN outperforms the baseline ensemble DRL algorithms by 41\% in performance on the tested representative environments.
GNNs, like other deep learning models, are data and computation hungry. There is a pressing need to scale training of GNNs on large datasets to enable their usage on low-resource environments. Graph distillation is an effort in that direction with the aim to construct a smaller synthetic training set from the original training data without significantly compromising model performance. While initial efforts are promising, this work is motivated by two key observations: (1) Existing graph distillation algorithms themselves rely on training with the full dataset, which undermines the very premise of graph distillation. (2) The distillation process is specific to the target GNN architecture and hyper-parameters and thus not robust to changes in the modeling pipeline. We circumvent these limitations by designing a distillation algorithm called Mirage for graph classification. Mirage is built on the insight that a message-passing GNN decomposes the input graph into a multiset of computation trees. Furthermore, the frequency distribution of computation trees is often skewed in nature, enabling us to condense this data into a concise distilled summary. By compressing the computation data itself, as opposed to emulating gradient flows on the original training set-a prevalent approach to date-Mirage transforms into an unsupervised and architecture-agnostic distillation algorithm. Extensive benchmarking on real-world datasets underscores Mirage's superiority, showcasing enhanced generalization accuracy, data compression, and distillation efficiency when compared to state-of-the-art baselines.
Federated learning (FL) is becoming a major driving force behind machine learning as a service, where customers (clients) collaboratively benefit from shared local updates under the orchestration of the service provider (server). Representing clients' current demands and the server's future demand, local model personalization and global model generalization are separately investigated, as the ill-effects of data heterogeneity enforce the community to focus on one over the other. However, these two seemingly competing goals are of equal importance rather than black and white issues, and should be achieved simultaneously. In this paper, we propose the first algorithm to balance personalization and generalization on top of game theory, dubbed PAGE, which reshapes FL as a co-opetition game between clients and the server. To explore the equilibrium, PAGE further formulates the game as Markov decision processes, and leverages the reinforcement learning algorithm, which simplifies the solving complexity. Extensive experiments on four widespread datasets show that PAGE outperforms state-of-the-art FL baselines in terms of global and local prediction accuracy simultaneously, and the accuracy can be improved by up to 35.20% and 39.91%, respectively. In addition, biased variants of PAGE imply promising adaptiveness to demand shifts in practice.
Solving complicated AI tasks with different domains and modalities is a key step toward artificial general intelligence. While there are abundant AI models available for different domains and modalities, they cannot handle complicated AI tasks. Considering large language models (LLMs) have exhibited exceptional ability in language understanding, generation, interaction, and reasoning, we advocate that LLMs could act as a controller to manage existing AI models to solve complicated AI tasks and language could be a generic interface to empower this. Based on this philosophy, we present HuggingGPT, a framework that leverages LLMs (e.g., ChatGPT) to connect various AI models in machine learning communities (e.g., Hugging Face) to solve AI tasks. Specifically, we use ChatGPT to conduct task planning when receiving a user request, select models according to their function descriptions available in Hugging Face, execute each subtask with the selected AI model, and summarize the response according to the execution results. By leveraging the strong language capability of ChatGPT and abundant AI models in Hugging Face, HuggingGPT is able to cover numerous sophisticated AI tasks in different modalities and domains and achieve impressive results in language, vision, speech, and other challenging tasks, which paves a new way towards artificial general intelligence.
Deep learning has shown great potential for modeling the physical dynamics of complex particle systems such as fluids (in Lagrangian descriptions). Existing approaches, however, require the supervision of consecutive particle properties, including positions and velocities. In this paper, we consider a partially observable scenario known as fluid dynamics grounding, that is, inferring the state transitions and interactions within the fluid particle systems from sequential visual observations of the fluid surface. We propose a differentiable two-stage network named NeuroFluid. Our approach consists of (i) a particle-driven neural renderer, which involves fluid physical properties into the volume rendering function, and (ii) a particle transition model optimized to reduce the differences between the rendered and the observed images. NeuroFluid provides the first solution to unsupervised learning of particle-based fluid dynamics by training these two models jointly. It is shown to reasonably estimate the underlying physics of fluids with different initial shapes, viscosity, and densities. It is a potential alternative approach to understanding complex fluid mechanics, such as turbulence, that are difficult to model using traditional methods of mathematical physics.
Causality knowledge is vital to building robust AI systems. Deep learning models often perform poorly on tasks that require causal reasoning, which is often derived using some form of commonsense knowledge not immediately available in the input but implicitly inferred by humans. Prior work has unraveled spurious observational biases that models fall prey to in the absence of causality. While language representation models preserve contextual knowledge within learned embeddings, they do not factor in causal relationships during training. By blending causal relationships with the input features to an existing model that performs visual cognition tasks (such as scene understanding, video captioning, video question-answering, etc.), better performance can be achieved owing to the insight causal relationships bring about. Recently, several models have been proposed that have tackled the task of mining causal data from either the visual or textual modality. However, there does not exist widespread research that mines causal relationships by juxtaposing the visual and language modalities. While images offer a rich and easy-to-process resource for us to mine causality knowledge from, videos are denser and consist of naturally time-ordered events. Also, textual information offers details that could be implicit in videos. We propose iReason, a framework that infers visual-semantic commonsense knowledge using both videos and natural language captions. Furthermore, iReason's architecture integrates a causal rationalization module to aid the process of interpretability, error analysis and bias detection. We demonstrate the effectiveness of iReason using a two-pronged comparative analysis with language representation learning models (BERT, GPT-2) as well as current state-of-the-art multimodal causality models.
Traffic forecasting is an important factor for the success of intelligent transportation systems. Deep learning models including convolution neural networks and recurrent neural networks have been applied in traffic forecasting problems to model the spatial and temporal dependencies. In recent years, to model the graph structures in the transportation systems as well as the contextual information, graph neural networks (GNNs) are introduced as new tools and have achieved the state-of-the-art performance in a series of traffic forecasting problems. In this survey, we review the rapidly growing body of recent research using different GNNs, e.g., graph convolutional and graph attention networks, in various traffic forecasting problems, e.g., road traffic flow and speed forecasting, passenger flow forecasting in urban rail transit systems, demand forecasting in ride-hailing platforms, etc. We also present a collection of open data and source resources for each problem, as well as future research directions. To the best of our knowledge, this paper is the first comprehensive survey that explores the application of graph neural networks for traffic forecasting problems. We have also created a public Github repository to update the latest papers, open data and source resources.
Few sample learning (FSL) is significant and challenging in the field of machine learning. The capability of learning and generalizing from very few samples successfully is a noticeable demarcation separating artificial intelligence and human intelligence since humans can readily establish their cognition to novelty from just a single or a handful of examples whereas machine learning algorithms typically entail hundreds or thousands of supervised samples to guarantee generalization ability. Despite the long history dated back to the early 2000s and the widespread attention in recent years with booming deep learning technologies, little surveys or reviews for FSL are available until now. In this context, we extensively review 200+ papers of FSL spanning from the 2000s to 2019 and provide a timely and comprehensive survey for FSL. In this survey, we review the evolution history as well as the current progress on FSL, categorize FSL approaches into the generative model based and discriminative model based kinds in principle, and emphasize particularly on the meta learning based FSL approaches. We also summarize several recently emerging extensional topics of FSL and review the latest advances on these topics. Furthermore, we highlight the important FSL applications covering many research hotspots in computer vision, natural language processing, audio and speech, reinforcement learning and robotic, data analysis, etc. Finally, we conclude the survey with a discussion on promising trends in the hope of providing guidance and insights to follow-up researches.
Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics system, learning molecular fingerprints, predicting protein interface, and classifying diseases require that a model to learn from graph inputs. In other domains such as learning from non-structural data like texts and images, reasoning on extracted structures, like the dependency tree of sentences and the scene graph of images, is an important research topic which also needs graph reasoning models. Graph neural networks (GNNs) are connectionist models that capture the dependence of graphs via message passing between the nodes of graphs. Unlike standard neural networks, graph neural networks retain a state that can represent information from its neighborhood with an arbitrary depth. Although the primitive graph neural networks have been found difficult to train for a fixed point, recent advances in network architectures, optimization techniques, and parallel computation have enabled successful learning with them. In recent years, systems based on graph convolutional network (GCN) and gated graph neural network (GGNN) have demonstrated ground-breaking performance on many tasks mentioned above. In this survey, we provide a detailed review over existing graph neural network models, systematically categorize the applications, and propose four open problems for future research.
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