arXiv subjects

Sungjun Cho

Publications and source records attributed to Sungjun Cho.

27 records · Page 2Linked to original sources

arXiv2023

3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation

Pretraining molecular representations from large unlabeled data is essential for molecular property prediction due to the high cost of obtaining ground-truth labels. While there exist various 2D graph-based molecular pretraining approaches, these methods struggle to show statistically significant gains in predictive performance. Recent work have thus instead proposed 3D conformer-based pretraining under the task of denoising, which led to promising results. During downstream finetuning, however, models trained with 3D conformers require accurate atom-coordinates of previously unseen molecules, which are computationally expensive to acquire at scale. In light of this limitation, we propose D&D, a self-supervised molecular representation learning framework that pretrains a 2D graph encoder by distilling representations from a 3D denoiser. With denoising followed by cross-modal knowledge distillation, our approach enjoys use of knowledge obtained from denoising as well as painless application to downstream tasks with no access to accurate conformers. Experiments on real-world molecular property prediction datasets show that the graph encoder trained via D&D can infer 3D information based on the 2D graph and shows superior performance and label-efficiency against other baselines.

cs.LG↗

arXiv2023

Curve Your Attention: Mixed-Curvature Transformers for Graph Representation Learning

Real-world graphs naturally exhibit hierarchical or cyclical structures that are unfit for the typical Euclidean space. While there exist graph neural networks that leverage hyperbolic or spherical spaces to learn representations that embed such structures more accurately, these methods are confined under the message-passing paradigm, making the models vulnerable against side-effects such as oversmoothing and oversquashing. More recent work have proposed global attention-based graph Transformers that can easily model long-range interactions, but their extensions towards non-Euclidean geometry are yet unexplored. To bridge this gap, we propose Fully Product-Stereographic Transformer, a generalization of Transformers towards operating entirely on the product of constant curvature spaces. When combined with tokenized graph Transformers, our model can learn the curvature appropriate for the input graph in an end-to-end fashion, without the need of additional tuning on different curvature initializations. We also provide a kernelized approach to non-Euclidean attention, which enables our model to run in time and memory cost linear to the number of nodes and edges while respecting the underlying geometry. Experiments on graph reconstruction and node classification demonstrate the benefits of generalizing Transformers to the non-Euclidean domain.

cs.LG↗

arXiv2023

Rebalancing Batch Normalization for Exemplar-based Class-Incremental Learning

Batch Normalization (BN) and its variants has been extensively studied for neural nets in various computer vision tasks, but relatively little work has been dedicated to studying the effect of BN in continual learning. To that end, we develop a new update patch for BN, particularly tailored for the exemplar-based class-incremental learning (CIL). The main issue of BN in CIL is the imbalance of training data between current and past tasks in a mini-batch, which makes the empirical mean and variance as well as the learnable affine transformation parameters of BN heavily biased toward the current task -- contributing to the forgetting of past tasks. While one of the recent BN variants has been developed for "online" CIL, in which the training is done with a single epoch, we show that their method does not necessarily bring gains for "offline" CIL, in which a model is trained with multiple epochs on the imbalanced training data. The main reason for the ineffectiveness of their method lies in not fully addressing the data imbalance issue, especially in computing the gradients for learning the affine transformation parameters of BN. Accordingly, our new hyperparameter-free variant, dubbed as Task-Balanced BN (TBBN), is proposed to more correctly resolve the imbalance issue by making a horizontally-concatenated task-balanced batch using both reshape and repeat operations during training. Based on our experiments on class incremental learning of CIFAR-100, ImageNet-100, and five dissimilar task datasets, we demonstrate that our TBBN, which works exactly the same as the vanilla BN in the inference time, is easily applicable to most existing exemplar-based offline CIL algorithms and consistently outperforms other BN variants.

cs.CV↗

arXiv2022

Transformers meet Stochastic Block Models: Attention with Data-Adaptive Sparsity and Cost

To overcome the quadratic cost of self-attention, recent works have proposed various sparse attention modules, most of which fall under one of two groups: 1) sparse attention under a hand-crafted patterns and 2) full attention followed by a sparse variant of softmax such as $α$-entmax. Unfortunately, the first group lacks adaptability to data while the second still requires quadratic cost in training. In this work, we propose SBM-Transformer, a model that resolves both problems by endowing each attention head with a mixed-membership Stochastic Block Model (SBM). Then, each attention head data-adaptively samples a bipartite graph, the adjacency of which is used as an attention mask for each input. During backpropagation, a straight-through estimator is used to flow gradients beyond the discrete sampling step and adjust the probabilities of sampled edges based on the predictive loss. The forward and backward cost are thus linear to the number of edges, which each attention head can also choose flexibly based on the input. By assessing the distribution of graphs, we theoretically show that SBM-Transformer is a universal approximator for arbitrary sequence-to-sequence functions in expectation. Empirical evaluations under the LRA and GLUE benchmarks demonstrate that our model outperforms previous efficient variants as well as the original Transformer with full attention. Our implementation can be found in https://github.com/sc782/SBM-Transformer .

cs.LG↗

arXiv2022

Pure Transformers are Powerful Graph Learners

We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale graph dataset (PCQM4Mv2), our method coined Tokenized Graph Transformer (TokenGT) achieves significantly better results compared to GNN baselines and competitive results compared to Transformer variants with sophisticated graph-specific inductive bias. Our implementation is available at https://github.com/jw9730/tokengt.

cs.LG↗

arXiv2022

Improving Multi-fidelity Optimization with a Recurring Learning Rate for Hyperparameter Tuning

Despite the evolution of Convolutional Neural Networks (CNNs), their performance is surprisingly dependent on the choice of hyperparameters. However, it remains challenging to efficiently explore large hyperparameter search space due to the long training times of modern CNNs. Multi-fidelity optimization enables the exploration of more hyperparameter configurations given budget by early termination of unpromising configurations. However, it often results in selecting a sub-optimal configuration as training with the high-performing configuration typically converges slowly in an early phase. In this paper, we propose Multi-fidelity Optimization with a Recurring Learning rate (MORL) which incorporates CNNs' optimization process into multi-fidelity optimization. MORL alleviates the problem of slow-starter and achieves a more precise low-fidelity approximation. Our comprehensive experiments on general image classification, transfer learning, and semi-supervised learning demonstrate the effectiveness of MORL over other multi-fidelity optimization methods such as Successive Halving Algorithm (SHA) and Hyperband. Furthermore, it achieves significant performance improvements over hand-tuned hyperparameter configuration within a practical budget.

cs.CV↗

arXiv2022

Grouping-matrix based Graph Pooling with Adaptive Number of Clusters

Graph pooling is a crucial operation for encoding hierarchical structures within graphs. Most existing graph pooling approaches formulate the problem as a node clustering task which effectively captures the graph topology. Conventional methods ask users to specify an appropriate number of clusters as a hyperparameter, then assume that all input graphs share the same number of clusters. In inductive settings where the number of clusters can vary, however, the model should be able to represent this variation in its pooling layers in order to learn suitable clusters. Thus we propose GMPool, a novel differentiable graph pooling architecture that automatically determines the appropriate number of clusters based on the input data. The main intuition involves a grouping matrix defined as a quadratic form of the pooling operator, which induces use of binary classification probabilities of pairwise combinations of nodes. GMPool obtains the pooling operator by first computing the grouping matrix, then decomposing it. Extensive evaluations on molecular property prediction tasks demonstrate that our method outperforms conventional methods.

cs.AI↗

arXiv2022

Equivariant Hypergraph Neural Networks

Many problems in computer vision and machine learning can be cast as learning on hypergraphs that represent higher-order relations. Recent approaches for hypergraph learning extend graph neural networks based on message passing, which is simple yet fundamentally limited in modeling long-range dependencies and expressive power. On the other hand, tensor-based equivariant neural networks enjoy maximal expressiveness, but their application has been limited in hypergraphs due to heavy computation and strict assumptions on fixed-order hyperedges. We resolve these problems and present Equivariant Hypergraph Neural Network (EHNN), the first attempt to realize maximally expressive equivariant layers for general hypergraph learning. We also present two practical realizations of our framework based on hypernetworks (EHNN-MLP) and self-attention (EHNN-Transformer), which are easy to implement and theoretically more expressive than most message passing approaches. We demonstrate their capability in a range of hypergraph learning problems, including synthetic k-edge identification, semi-supervised classification, and visual keypoint matching, and report improved performances over strong message passing baselines. Our implementation is available at https://github.com/jw9730/ehnn.

cs.LG↗

arXiv2021

On-the-Fly Rectification for Robust Large-Vocabulary Topic Inference

Across many data domains, co-occurrence statistics about the joint appearance of objects are powerfully informative. By transforming unsupervised learning problems into decompositions of co-occurrence statistics, spectral algorithms provide transparent and efficient algorithms for posterior inference such as latent topic analysis and community detection. As object vocabularies grow, however, it becomes rapidly more expensive to store and run inference algorithms on co-occurrence statistics. Rectifying co-occurrence, the key process to uphold model assumptions, becomes increasingly more vital in the presence of rare terms, but current techniques cannot scale to large vocabularies. We propose novel methods that simultaneously compress and rectify co-occurrence statistics, scaling gracefully with the size of vocabulary and the dimension of latent space. We also present new algorithms learning latent variables from the compressed statistics, and verify that our methods perform comparably to previous approaches on both textual and non-textual data.

cs.CL↗