Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.
Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.
Long-tailed relation classification is a challenging problem as the head classes may dominate the training phase, thereby leading to the deterioration of the tail performance. Existing solutions usually address this issue via class-balancing strategies, e.g., data re-sampling and loss re-weighting, but all these methods adhere to the schema of entangling learning of the representation and classifier. In this study, we conduct an in-depth empirical investigation into the long-tailed problem and found that pre-trained models with instance-balanced sampling already capture the well-learned representations for all classes; moreover, it is possible to achieve better long-tailed classification ability at low cost by only adjusting the classifier. Inspired by this observation, we propose a robust classifier with attentive relation routing, which assigns soft weights by automatically aggregating the relations. Extensive experiments on two datasets demonstrate the effectiveness of our proposed approach. Code and datasets are available in https://github.com/zjunlp/deepke.
Given a node-attributed graph, and a graph task (link prediction or node classification), can we tell if a graph neural network (GNN) will perform well? More specifically, do the graph structure and the node features carry enough usable information for the task? Our goals are (1) to develop a fast tool to measure how much information is in the graph structure and in the node features, and (2) to exploit the information to solve the task, if there is enough. We propose NetInfoF, a framework including NetInfoF_Probe and NetInfoF_Act, for the measurement and the exploitation of network usable information (NUI), respectively. Given a graph data, NetInfoF_Probe measures NUI without any model training, and NetInfoF_Act solves link prediction and node classification, while two modules share the same backbone. In summary, NetInfoF has following notable advantages: (a) General, handling both link prediction and node classification; (b) Principled, with theoretical guarantee and closed-form solution; (c) Effective, thanks to the proposed adjustment to node similarity; (d) Scalable, scaling linearly with the input size. In our carefully designed synthetic datasets, NetInfoF correctly identifies the ground truth of NUI and is the only method being robust to all graph scenarios. Applied on real-world datasets, NetInfoF wins in 11 out of 12 times on link prediction compared to general GNN baselines.
As post-training processes utilize increasingly large datasets and base models continue to grow in size, the computational demands and implementation challenges of existing algorithms are escalating significantly. In this paper, we propose modeling the changes at the logits level during post-training using a separate neural network (i.e., the value network). After training this network on a small base model using demonstrations, this network can be seamlessly integrated with other pre-trained models during inference, enables them to achieve similar capability enhancements. We systematically investigate the best practices for this paradigm in terms of pre-training weights and connection schemes. We demonstrate that the resulting value network has broad transferability across pre-trained models of different parameter sizes within the same family, models undergoing continuous pre-training within the same family, and models with different vocabularies across families. In certain cases, it can achieve performance comparable to full-parameter fine-tuning. Furthermore, we explore methods to enhance the transferability of the value model and prevent overfitting to the base model used during training.
Recent neural-based aspect-based sentiment analysis approaches, though achieving promising improvement on benchmark datasets, have reported suffering from poor robustness when encountering confounder such as non-target aspects. In this paper, we take a causal view to addressing this issue. We propose a simple yet effective method, namely, Sentiment Adjustment (SENTA), by applying a backdoor adjustment to disentangle those confounding factors. Experimental results on the Aspect Robustness Test Set (ARTS) dataset demonstrate that our approach improves the performance while maintaining accuracy in the original test set.
In recent years, the unprecedented growth in digital payments fueled consequential changes in fraud and financial crimes. In this new landscape, traditional fraud detection approaches such as rule-based engines have largely become ineffective. AI and machine learning solutions using graph computing principles have gained significant interest. Graph neural networks and emerging adaptive solutions provide compelling opportunities for the future of fraud and financial crime detection. However, implementing the graph-based solutions in financial transaction processing systems has brought numerous obstacles and application considerations to light. In this paper, we overview the latest trends in the financial crimes landscape and discuss the implementation difficulties current and emerging graph solutions face. We argue that the application demands and implementation challenges provide key insights in developing effective solutions.
We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.
Current supervised relational triple extraction approaches require huge amounts of labeled data and thus suffer from poor performance in few-shot settings. However, people can grasp new knowledge by learning a few instances. To this end, we take the first step to study the few-shot relational triple extraction, which has not been well understood. Unlike previous single-task few-shot problems, relational triple extraction is more challenging as the entities and relations have implicit correlations. In this paper, We propose a novel multi-prototype embedding network model to jointly extract the composition of relational triples, namely, entity pairs and corresponding relations. To be specific, we design a hybrid prototypical learning mechanism that bridges text and knowledge concerning both entities and relations. Thus, implicit correlations between entities and relations are injected. Additionally, we propose a prototype-aware regularization to learn more representative prototypes. Experimental results demonstrate that the proposed method can improve the performance of the few-shot triple extraction.