DeFT: Flash Tree-attention with IO-Awareness for Efficient Tree-search-based LLM Inference

Decoding using tree search can greatly enhance the inference quality for transformer-based Large Language Models (LLMs). Depending on the guidance signal, it searches for the best path from root to leaf in the tree by forming LLM outputs to improve controllability, reasoning ability, alignment, et cetera. However, current tree decoding strategies and their inference systems do not suit each other well due to redundancy in computation, memory footprints, and memory access, resulting in inefficient inference. To address this issue, we propose DeFT, an IO-aware tree attention algorithm that maintains memory-efficient attention calculation with low memory footprints in two stages: (1) QKV Preparation: we propose a KV-Guided Tree Split strategy to group QKV wisely for high utilization of GPUs and reduction of memory reads/writes for the KV cache between GPU global memory and on-chip shared memory as much as possible; (2) Attention Calculation: we calculate partial attention of each QKV groups in a fused kernel then apply a Tree-topology-aware Global Reduction strategy to get final attention. Thanks to a reduction in KV cache IO by 3.6-4.5$\times$, along with an additional reduction in IO for $\mathbf{Q} \mathbf{K}^\top$ and Softmax equivalent to 25% of the total KV cache IO, DeFT can achieve a speedup of 1.7-2.4$\times$ in end-to-end latency across two practical reasoning tasks over the SOTA attention algorithms.

Nemotron-4 15B Technical Report

We introduce Nemotron-4 15B, a 15-billion-parameter large multilingual language model trained on 8 trillion text tokens. Nemotron-4 15B demonstrates strong performance when assessed on English, multilingual, and coding tasks: it outperforms all existing similarly-sized open models on 4 out of 7 downstream evaluation areas and achieves competitive performance to the leading open models in the remaining ones. Specifically, Nemotron-4 15B exhibits the best multilingual capabilities of all similarly-sized models, even outperforming models over four times larger and those explicitly specialized for multilingual tasks.

Representation Learning for Frequent Subgraph Mining

Identifying frequent subgraphs, also called network motifs, is crucial in analyzing and predicting properties of real-world networks. However, finding large commonly-occurring motifs remains a challenging problem not only due to its NP-hard subroutine of subgraph counting, but also the exponential growth of the number of possible subgraphs patterns. Here we present Subgraph Pattern Miner (SPMiner), a novel neural approach for approximately finding frequent subgraphs in a large target graph. SPMiner combines graph neural networks, order embedding space, and an efficient search strategy to identify network subgraph patterns that appear most frequently in the target graph. SPMiner first decomposes the target graph into many overlapping subgraphs and then encodes each subgraph into an order embedding space. SPMiner then uses a monotonic walk in the order embedding space to identify frequent motifs. Compared to existing approaches and possible neural alternatives, SPMiner is more accurate, faster, and more scalable. For 5- and 6-node motifs, we show that SPMiner can almost perfectly identify the most frequent motifs while being 100x faster than exact enumeration methods. In addition, SPMiner can also reliably identify frequent 10-node motifs, which is well beyond the size limit of exact enumeration approaches. And last, we show that SPMiner can find large up to 20 node motifs with 10-100x higher frequency than those found by current approximate methods.

Relational Deep Learning: Graph Representation Learning on Relational Databases

Much of the world's most valued data is stored in relational databases and data warehouses, where the data is organized into many tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming. The core problem is that no machine learning method is capable of learning on multiple tables interconnected by primary-foreign key relations. Current methods can only learn from a single table, so the data must first be manually joined and aggregated into a single training table, the process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce an end-to-end deep representation learning approach to directly learn on data laid out across multiple tables. We name our approach Relational Deep Learning (RDL). The core idea is to view relational databases as a temporal, heterogeneous graph, with a node for each row in each table, and edges specified by primary-foreign key links. Message Passing Graph Neural Networks can then automatically learn across the graph to extract representations that leverage all input data, without any manual feature engineering. Relational Deep Learning leads to more accurate models that can be built much faster. To facilitate research in this area, we develop RelBench, a set of benchmark datasets and an implementation of Relational Deep Learning. The data covers a wide spectrum, from discussions on Stack Exchange to book reviews on the Amazon Product Catalog. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability to a wide set of AI use cases.

RDBench: ML Benchmark for Relational Databases

Benefiting from high-quality datasets and standardized evaluation metrics, machine learning (ML) has achieved sustained progress and widespread applications. However, while applying machine learning to relational databases (RDBs), the absence of a well-established benchmark remains a significant obstacle to the development of ML. To address this issue, we introduce ML Benchmark For Relational Databases (RDBench), a standardized benchmark that aims to promote reproducible ML research on RDBs that include multiple tables. RDBench offers diverse RDB datasets of varying scales, domains, and relational structures, organized into 4 levels. Notably, to simplify the adoption of RDBench for diverse ML domains, for any given database, RDBench exposes three types of interfaces including tabular data, homogeneous graphs, and heterogeneous graphs, sharing the same underlying task definition. For the first time, RDBench enables meaningful comparisons between ML methods from diverse domains, ranging from XGBoost to Graph Neural Networks, under RDB prediction tasks. We design multiple classification and regression tasks for each RDB dataset and report averaged results over the same dataset, further enhancing the robustness of the experimental findings. RDBench is implemented with DBGym, a user-friendly platform for ML research and application on databases, enabling benchmarking new ML methods with RDBench at ease.

AutoTransfer: AutoML with Knowledge Transfer -- An Application to Graph Neural Networks

AutoML has demonstrated remarkable success in finding an effective neural architecture for a given machine learning task defined by a specific dataset and an evaluation metric. However, most present AutoML techniques consider each task independently from scratch, which requires exploring many architectures, leading to high computational cost. Here we propose AutoTransfer, an AutoML solution that improves search efficiency by transferring the prior architectural design knowledge to the novel task of interest. Our key innovation includes a task-model bank that captures the model performance over a diverse set of GNN architectures and tasks, and a computationally efficient task embedding that can accurately measure the similarity among different tasks. Based on the task-model bank and the task embeddings, we estimate the design priors of desirable models of the novel task, by aggregating a similarity-weighted sum of the top-K design distributions on tasks that are similar to the task of interest. The computed design priors can be used with any AutoML search algorithm. We evaluate AutoTransfer on six datasets in the graph machine learning domain. Experiments demonstrate that (i) our proposed task embedding can be computed efficiently, and that tasks with similar embeddings have similar best-performing architectures; (ii) AutoTransfer significantly improves search efficiency with the transferred design priors, reducing the number of explored architectures by an order of magnitude. Finally, we release GNN-Bank-101, a large-scale dataset of detailed GNN training information of 120,000 task-model combinations to facilitate and inspire future research.

Relational Multi-Task Learning: Modeling Relations between Data and Tasks

A key assumption in multi-task learning is that at the inference time the multi-task model only has access to a given data point but not to the data point's labels from other tasks. This presents an opportunity to extend multi-task learning to utilize data point's labels from other auxiliary tasks, and this way improves performance on the new task. Here we introduce a novel relational multi-task learning setting where we leverage data point labels from auxiliary tasks to make more accurate predictions on the new task. We develop MetaLink, where our key innovation is to build a knowledge graph that connects data points and tasks and thus allows us to leverage labels from auxiliary tasks. The knowledge graph consists of two types of nodes: (1) data nodes, where node features are data embeddings computed by the neural network, and (2) task nodes, with the last layer's weights for each task as node features. The edges in this knowledge graph capture data-task relationships, and the edge label captures the label of a data point on a particular task. Under MetaLink, we reformulate the new task as a link label prediction problem between a data node and a task node. The MetaLink framework provides flexibility to model knowledge transfer from auxiliary task labels to the task of interest. We evaluate MetaLink on 6 benchmark datasets in both biochemical and vision domains. Experiments demonstrate that MetaLink can successfully utilize the relations among different tasks, outperforming the state-of-the-art methods under the proposed relational multi-task learning setting, with up to 27% improvement in ROC AUC.

ROLAND: Graph Learning Framework for Dynamic Graphs

Graph Neural Networks (GNNs) have been successfully applied to many real-world static graphs. However, the success of static graphs has not fully translated to dynamic graphs due to the limitations in model design, evaluation settings, and training strategies. Concretely, existing dynamic GNNs do not incorporate state-of-the-art designs from static GNNs, which limits their performance. Current evaluation settings for dynamic GNNs do not fully reflect the evolving nature of dynamic graphs. Finally, commonly used training methods for dynamic GNNs are not scalable. Here we propose ROLAND, an effective graph representation learning framework for real-world dynamic graphs. At its core, the ROLAND framework can help researchers easily repurpose any static GNN to dynamic graphs. Our insight is to view the node embeddings at different GNN layers as hierarchical node states and then recurrently update them over time. We then introduce a live-update evaluation setting for dynamic graphs that mimics real-world use cases, where GNNs are making predictions and being updated on a rolling basis. Finally, we propose a scalable and efficient training approach for dynamic GNNs via incremental training and meta-learning. We conduct experiments over eight different dynamic graph datasets on future link prediction tasks. Models built using the ROLAND framework achieve on average 62.7% relative mean reciprocal rank (MRR) improvement over state-of-the-art baselines under the standard evaluation settings on three datasets. We find state-of-the-art baselines experience out-of-memory errors for larger datasets, while ROLAND can easily scale to dynamic graphs with 56 million edges. After re-implementing these baselines using the ROLAND training strategy, ROLAND models still achieve on average 15.5% relative MRR improvement over the baselines.

AdaGrid: Adaptive Grid Search for Link Prediction Training Objective

One of the most important factors that contribute to the success of a machine learning model is a good training objective. Training objective crucially influences the model's performance and generalization capabilities. This paper specifically focuses on graph neural network training objective for link prediction, which has not been explored in the existing literature. Here, the training objective includes, among others, a negative sampling strategy, and various hyperparameters, such as edge message ratio which controls how training edges are used. Commonly, these hyperparameters are fine-tuned by complete grid search, which is very time-consuming and model-dependent. To mitigate these limitations, we propose Adaptive Grid Search (AdaGrid), which dynamically adjusts the edge message ratio during training. It is model agnostic and highly scalable with a fully customizable computational budget. Through extensive experiments, we show that AdaGrid can boost the performance of the models up to $1.9\%$ while being nine times more time-efficient than a complete search. Overall, AdaGrid represents an effective automated algorithm for designing machine learning training objectives.