skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Synthetic data for learning-based knowledge discovery
Recent advances in deep learning have demonstrated the ability of learning-based methods to tackle very hard downstream tasks. Historically, this has been demonstrated in predictive tasks, while tasks more akin to the traditional KDD (Knowledge Discovery in Databases) pipeline have enjoyed proportionally fewer advances. Can learning-based approaches help with inherently hard problems within the KDD pipeline, such as how many patterns are in the data, what are different structures in the data, and how can we robustly extract those structures? In this vision paper, we argue for the need for synthetic data generators to empower cheaply-supervised learning-based solutions for knowledge discovery. We describe the general idea, early proof-of-concept results which speak to the viability of the paradigm, and we outline a number of exciting challenges that await, and a set of milestones for measuring success.  more » « less
Award ID(s):
2112650
PAR ID:
10591466
Author(s) / Creator(s):
;
Publisher / Repository:
ACM Digital Library
Date Published:
Journal Name:
ACM SIGKDD Explorations Newsletter
Volume:
26
Issue:
1
ISSN:
1931-0145
Page Range / eLocation ID:
19 to 23
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Knowledge Discovery from Data (KDD) has mostly focused on understanding the available data. Statistically-sound KDD shifts the goal to understanding the partially unknown, random Data Generating Process (DGP) process that generates the data. This shift is necessary to ensure that the results from data analysis constitute new knowledge about the DGP, as required by the practice of scientific research and by many industrial applications, to avoid costly false discoveries. In statistically-sound KDD, results obtained from the data are considered as hypotheses, and they must undergo statistical testing, before being deemed significant, i.e., informative about the DGP. The challenges include (1) how to subject the hypotheses to severe testing to make it hard for them to be deemed significant; (2) considering the simultaneous testing of multiple hypotheses as the default setting, not as an afterthought; (3) offering flexible statistical guarantees at different stages of the discovery process; and (4) achieving scalability along multiple axes, from the size of the data to the number and complexity of hypotheses to be tested. Success for Statistically-sound KDD as a field will be achieved with (1) the introduction of a rich collection of null models that are representative of the KDD tasks, and of the existing knowledge of the DGP by field experts; (2) the development of scalable algorithms for testing results for many KDD tasks on different data types; and (3) the availability of benchmark dataset generators that allow to thoroughly evaluate these algorithms. 
    more » « less
  2. Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks—link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. 
    more » « less
  3. Abstract Data-driven approaches to materials exploration and discovery are building momentum due to emerging advances in machine learning. However, parsimonious representations of crystals for navigating the vast materials search space remain limited. To address this limitation, we introduce a materials discovery framework that utilizes natural language embeddings from language models as representations of compositional and structural features. The contextual knowledge encoded in these language representations conveys information about material properties and structures, enabling both similarity analysis to recall relevant candidates based on a query material and multi-task learning to share information across related properties. Applying this framework to thermoelectrics, we demonstrate diversified recommendations of prototype crystal structures and identify under-studied material spaces. Validation through first-principles calculations and experiments confirms the potential of the recommended materials as high-performance thermoelectrics. Language-based frameworks offer versatile and adaptable embedding structures for effective materials exploration and discovery, applicable across diverse material systems. 
    more » « less
  4. Machine learning on graph structured data has attracted much research interest due to its ubiquity in real world data. However, how to efficiently represent graph data in a general way is still an open problem. Traditional methods use handcraft graph features in a tabular form but suffer from the defects of domain expertise requirement and information loss. Graph representation learning overcomes these defects by automatically learning the continuous representations from graph structures, but they require abundant training labels, which are often hard to fulfill for graph-level prediction problems. In this work, we demonstrate that, if available, the domain expertise used for designing handcraft graph features can improve the graph-level representation learning when training labels are scarce. Specifically, we proposed a multi-task knowledge distillation method. By incorporating network-theory-based graph metrics as auxiliary tasks, we show on both synthetic and real datasets that the proposed multi-task learning method can improve the prediction performance of the original learning task, especially when the training data size is small. 
    more » « less
  5. Abstract We discuss the emerging advances and opportunities at the intersection of machine learning (ML) and climate physics, highlighting the use of ML techniques, including supervised, unsupervised, and equation discovery, to accelerate climate knowledge discoveries and simulations. We delineate two distinct yet complementary aspects: (a) ML for climate physics and (b) ML for climate simulations. Although physics-free ML-based models, such as ML-based weather forecasting, have demonstrated success when data are abundant and stationary, the physics knowledge and interpretability of ML models become crucial in the small-data/nonstationary regime to ensure generalizability. Given the absence of observations, the long-term future climate falls into the small-data regime. Therefore, ML for climate physics holds a critical role in addressing the challenges of ML for climate simulations. We emphasize the need for collaboration among climate physics, ML theory, and numerical analysis to achieve reliable ML-based models for climate applications. 
    more » « less