Guaranteeing Conservation Laws with Projection in Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) incorporate physical laws into their training to efficiently solve partial differential equations (PDEs) with minimal data. However, PINNs fail to guarantee adherence to conservation laws, which are also important to consider in modeling physical systems. To address this, we proposed PINN-Proj, a PINN-based model that uses a novel projection method to enforce conservation laws. We found that PINN-Proj substantially outperformed PINN in conserving momentum and lowered prediction error by three to four orders of magnitude from the best benchmark tested. PINN-Proj also performed marginally better in the separate task of state prediction on three PDE datasets.

HybridFlow: A Flexible and Efficient RLHF Framework

Reinforcement Learning from Human Feedback (RLHF) is widely used in Large Language Model (LLM) alignment. Traditional RL can be modeled as a dataflow, where each node represents computation of a neural network (NN) and each edge denotes data dependencies between the NNs. RLHF complicates the dataflow by expanding each node into a distributed LLM training or generation program, and each edge into a many-to-many multicast. Traditional RL frameworks execute the dataflow using a single controller to instruct both intra-node computation and inter-node communication, which can be inefficient in RLHF due to large control dispatch overhead for distributed intra-node computation. Existing RLHF systems adopt a multi-controller paradigm, which can be inflexible due to nesting distributed computation and data communication. We propose HybridFlow, which combines single-controller and multi-controller paradigms in a hybrid manner to enable flexible representation and efficient execution of the RLHF dataflow. We carefully design a set of hierarchical APIs that decouple and encapsulate computation and data dependencies in the complex RLHF dataflow, allowing efficient operation orchestration to implement RLHF algorithms and flexible mapping of the computation onto various devices. We further design a 3D-HybridEngine for efficient actor model resharding between training and generation phases, with zero memory redundancy and significantly reduced communication overhead. Our experimental results demonstrate 1.53$\times$~20.57$\times$ throughput improvement when running various RLHF algorithms using HybridFlow, as compared with state-of-the-art baselines. HybridFlow source code is available at https://github.com/volcengine/verl.

SEMDR: A Semantic-Aware Dual Encoder Model for Legal Judgment Prediction with Legal Clue Tracing

Legal Judgment Prediction (LJP) aims to form legal judgments based on the criminal fact description. However, researchers struggle to classify confusing criminal cases, such as robbery and theft, which requires LJP models to distinguish the nuances between similar crimes. Existing methods usually design handcrafted features to pick up necessary semantic legal clues to make more accurate legal judgment predictions. In this paper, we propose a Semantic-Aware Dual Encoder Model (SEMDR), which designs a novel legal clue tracing mechanism to conduct fine-grained semantic reasoning between criminal facts and instruments. Our legal clue tracing mechanism is built from three reasoning levels: 1) Lexicon-Tracing, which aims to extract criminal facts from criminal descriptions; 2) Sentence Representation Learning, which contrastively trains language models to better represent confusing criminal facts; 3) Multi-Fact Reasoning, which builds a reasons graph to propagate semantic clues among fact nodes to capture the subtle difference among criminal facts. Our legal clue tracing mechanism helps SEMDR achieve state-of-the-art on the CAIL2018 dataset and shows its advance in few-shot scenarios. Our experiments show that SEMDR has a strong ability to learn more uniform and distinguished representations for criminal facts, which helps to make more accurate predictions on confusing criminal cases and reduces the model uncertainty during making judgments. All codes will be released via GitHub.

A Light-weight Transformer-based Self-supervised Matching Network for Heterogeneous Images

Matching visible and near-infrared (NIR) images remains a significant challenge in remote sensing image fusion. The nonlinear radiometric differences between heterogeneous remote sensing images make the image matching task even more difficult. Deep learning has gained substantial attention in computer vision tasks in recent years. However, many methods rely on supervised learning and necessitate large amounts of annotated data. Nevertheless, annotated data is frequently limited in the field of remote sensing image matching. To address this challenge, this paper proposes a novel keypoint descriptor approach that obtains robust feature descriptors via a self-supervised matching network. A light-weight transformer network, termed as LTFormer, is designed to generate deep-level feature descriptors. Furthermore, we implement an innovative triplet loss function, LT Loss, to enhance the matching performance further. Our approach outperforms conventional hand-crafted local feature descriptors and proves equally competitive compared to state-of-the-art deep learning-based methods, even amidst the shortage of annotated data.

Graphs Generalization under Distribution Shifts

Traditional machine learning methods heavily rely on the independent and identically distribution assumption, which imposes limitations when the test distribution deviates from the training distribution. To address this crucial issue, out-of-distribution (OOD) generalization, which aims to achieve satisfactory generalization performance when faced with unknown distribution shifts, has made a significant process. However, the OOD method for graph-structured data currently lacks clarity and remains relatively unexplored due to two primary challenges. Firstly, distribution shifts on graphs often occur simultaneously on node attributes and graph topology. Secondly, capturing invariant information amidst diverse distribution shifts proves to be a formidable challenge. To overcome these obstacles, in this paper, we introduce a novel framework, namely Graph Learning Invariant Domain genERation (GLIDER). The goal is to (1) diversify variations across domains by modeling the potential seen or unseen variations of attribute distribution and topological structure and (2) minimize the discrepancy of the variation in a representation space where the target is to predict semantic labels. Extensive experiment results indicate that our model outperforms baseline methods on node-level OOD generalization across domains in distribution shift on node features and topological structures simultaneously.

Behavioral Simulation: Exploring A Possible Next Paradigm for Science

Simulation technologies have been widely utilized in many scientific research fields such as weather forecasting, fluid mechanics and biological populations. It is the best tool to handle problems in complex systems, where closed-form expressions are unavailable and the target distribution in the representation space is too complex to be fully represented by a deep learning (DL) model. We believe that the development of simulation technologies is consistent with scientific paradigms. This paper induces the evolution of scientific paradigms from the perspective of data, algorithms, and computational power. Building upon this perspective, we divide simulation technologies into three stages aligning with the emergence of new paradigms, and find that advanced simulation technologies are typical instances of paradigms integration. Moreover, we propose the concept of behavioral simulation (BS), specifically sophisticated behavioral simulation (SBS), representing a higher degree of paradigms integration based on foundation models to simulate complex social systems involving sophisticated human strategies and behaviors. BS and further SBS are designed to tackle challenges concerning the complex human system that surpasses the capacity of traditional agent-based modeling simulation (ABMS), which can be regarded as a possible next paradigm for science. Through this work, we look forward to more powerful BS and SBS applications in scientific research branches within social science.

One step closer to unbiased aleatoric uncertainty estimation

Neural networks are powerful tools in various applications, and quantifying their uncertainty is crucial for reliable decision-making. In the deep learning field, the uncertainties are usually categorized into aleatoric (data) and epistemic (model) uncertainty. In this paper, we point out that the existing popular variance attenuation method highly overestimates aleatoric uncertainty. To address this issue, we propose a new estimation method by actively de-noising the observed data. By conducting a broad range of experiments, we demonstrate that our proposed approach provides a much closer approximation to the actual data uncertainty than the standard method.

ConCerNet: A Contrastive Learning Based Framework for Automated Conservation Law Discovery and Trustworthy Dynamical System Prediction

Deep neural networks (DNN) have shown great capacity of modeling a dynamical system; nevertheless, they usually do not obey physics constraints such as conservation laws. This paper proposes a new learning framework named ConCerNet to improve the trustworthiness of the DNN based dynamics modeling to endow the invariant properties. ConCerNet consists of two steps: (i) a contrastive learning method to automatically capture the system invariants (i.e. conservation properties) along the trajectory observations; (ii) a neural projection layer to guarantee that the learned dynamics models preserve the learned invariants. We theoretically prove the functional relationship between the learned latent representation and the unknown system invariant function. Experiments show that our method consistently outperforms the baseline neural networks in both coordinate error and conservation metrics by a large margin. With neural network based parameterization and no dependence on prior knowledge, our method can be extended to complex and large-scale dynamics by leveraging an autoencoder.

Representation Learning on Heterostructures via Heterogeneous Anonymous Walks

Capturing structural similarity has been a hot topic in the field of network embedding recently due to its great help in understanding the node functions and behaviors. However, existing works have paid very much attention to learning structures on homogeneous networks while the related study on heterogeneous networks is still a void. In this paper, we try to take the first step for representation learning on heterostructures, which is very challenging due to their highly diverse combinations of node types and underlying structures. To effectively distinguish diverse heterostructures, we firstly propose a theoretically guaranteed technique called heterogeneous anonymous walk (HAW) and its variant coarse HAW (CHAW). Then, we devise the heterogeneous anonymous walk embedding (HAWE) and its variant coarse HAWE in a data-driven manner to circumvent using an extremely large number of possible walks and train embeddings by predicting occurring walks in the neighborhood of each node. Finally, we design and apply extensive and illustrative experiments on synthetic and real-world networks to build a benchmark on heterostructure learning and evaluate the effectiveness of our methods. The results demonstrate our methods achieve outstanding performance compared with both homogeneous and heterogeneous classic methods, and can be applied on large-scale networks.

A Survey on Role-Oriented Network Embedding

Recently, Network Embedding (NE) has become one of the most attractive research topics in machine learning and data mining. NE approaches have achieved promising performance in various of graph mining tasks including link prediction and node clustering and classification. A wide variety of NE methods focus on the proximity of networks. They learn community-oriented embedding for each node, where the corresponding representations are similar if two nodes are closer to each other in the network. Meanwhile, there is another type of structural similarity, i.e., role-based similarity, which is usually complementary and completely different from the proximity. In order to preserve the role-based structural similarity, the problem of role-oriented NE is raised. However, compared to community-oriented NE problem, there are only a few role-oriented embedding approaches proposed recently. Although less explored, considering the importance of roles in analyzing networks and many applications that role-oriented NE can shed light on, it is necessary and timely to provide a comprehensive overview of existing role-oriented NE methods. In this review, we first clarify the differences between community-oriented and role-oriented network embedding. Afterwards, we propose a general framework for understanding role-oriented NE and a two-level categorization to better classify existing methods. Then, we select some representative methods according to the proposed categorization and briefly introduce them by discussing their motivation, development and differences. Moreover, we conduct comprehensive experiments to empirically evaluate these methods on a variety of role-related tasks including node classification and clustering (role discovery), top-k similarity search and visualization using some widely used synthetic and real-world datasets...