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Language models can solve complex reasoning tasks better by learning to generate rationales for their predictions. Often these models know how to solve a task but their auto-regressive decoding nature leads to incorrect results if they start incorrectly. We observe that smaller models in particular when corrected, can solve a task that they would have otherwise struggled with. We demonstrate this phenomenon by using a larger model to guide smaller models, which leads to significantly improved performance (up to +24 points on the GSM8K dataset by 7B models). To assist smaller models in initiating the starting step, we propose QuestCoT, where a smaller model first asks itself how to start, before proceeding with a chain of reasoning. On various multistep mathematical reasoning datasets over multiple smaller models, we show that getting the right start can lead to significant performance gains across all models (gains of up to +6 points on GSM8K, +9 on SVAMP, +5 on ASDiv, and +7 on MultiArith).

We prove that training neural networks on 1-D data is equivalent to solving a convex Lasso problem with a fixed, explicitly defined dictionary matrix of features. The specific dictionary depends on the activation and depth. We consider 2 and 3-layer networks with piecewise linear activations, and rectangular and tree networks with sign activation and arbitrary depth. Interestingly in absolute value and symmetrized ReLU networks, a third layer creates features that represent reflections of training data about themselves. The Lasso representation sheds insight to globally optimal networks and the solution landscape.

We present our work on developing and training scalable graph foundation models (GFM) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the boundaries of graph neural network (GNN) in both training scale and data diversity. It abstracts over message passing algorithms, allowing both reproduction of and comparison across algorithmic innovations that define convolution in GNNs. This work discusses a series of optimizations that have allowed scaling up the GFM training to tens of thousands of GPUs on datasets that consist of hundreds of millions of graphs. Our GFMs use multi-task learning (MTL) to simultaneously learn graph-level and node-level properties of atomistic structures, such as the total energy and atomic forces. Using over 150 million atomistic structures for training, we illustrate the performance of our approach along with the lessons learned on two United States Department of Energy (US-DOE) supercomputers, namely the Perlmutter petascale system at the National Energy Research Scientific Computing Center and the Frontier exascale system at Oak Ridge National Laboratory. The HydraGNN architecture enables the GFM to achieve near-linear strong scaling performance using more than 2,000 GPUs on Perlmutter and 16,000 GPUs on Frontier. Hyperparameter optimization (HPO) was performed on over 64,000 GPUs on Frontier to select GFM architectures with high accuracy. Early stopping was applied on each GFM architecture for energy awareness in performing such an extreme-scale task. The training of an ensemble of highest-ranked GFM architectures continued until convergence to establish uncertainty quantification (UQ) capabilities with ensemble learning. Our contribution opens the door for rapidly developing, training, and deploying GFMs using large-scale computational resources to enable AI-accelerated materials discovery and design.

The increasing frequency of attacks on Android applications coupled with the recent popularity of large language models (LLMs) necessitates a comprehensive understanding of the capabilities of the latter in identifying potential vulnerabilities, which is key to mitigate the overall risk. To this end, the work at hand compares the ability of nine state-of-the-art LLMs to detect Android code vulnerabilities listed in the latest Open Worldwide Application Security Project (OWASP) Mobile Top 10. Each LLM was evaluated against an open dataset of over 100 vulnerable code samples, including obfuscated ones, assessing each model's ability to identify key vulnerabilities. Our analysis reveals the strengths and weaknesses of each LLM, identifying important factors that contribute to their performance. Additionally, we offer insights into context augmentation with retrieval-augmented generation (RAG) for detecting Android code vulnerabilities, which in turn may propel secure application development. Finally, while the reported findings regarding code vulnerability analysis show promise, they also reveal significant discrepancies among the different LLMs.

We consider the problem of discovering $K$ related Gaussian directed acyclic graphs (DAGs), where the involved graph structures share a consistent causal order and sparse unions of supports. Under the multi-task learning setting, we propose a $l_1/l_2$-regularized maximum likelihood estimator (MLE) for learning $K$ linear structural equation models. We theoretically show that the joint estimator, by leveraging data across related tasks, can achieve a better sample complexity for recovering the causal order (or topological order) than separate estimations. Moreover, the joint estimator is able to recover non-identifiable DAGs, by estimating them together with some identifiable DAGs. Lastly, our analysis also shows the consistency of union support recovery of the structures. To allow practical implementation, we design a continuous optimization problem whose optimizer is the same as the joint estimator and can be approximated efficiently by an iterative algorithm. We validate the theoretical analysis and the effectiveness of the joint estimator in experiments.

The dominating NLP paradigm of training a strong neural predictor to perform one task on a specific dataset has led to state-of-the-art performance in a variety of applications (eg. sentiment classification, span-prediction based question answering or machine translation). However, it builds upon the assumption that the data distribution is stationary, ie. that the data is sampled from a fixed distribution both at training and test time. This way of training is inconsistent with how we as humans are able to learn from and operate within a constantly changing stream of information. Moreover, it is ill-adapted to real-world use cases where the data distribution is expected to shift over the course of a model's lifetime. The first goal of this thesis is to characterize the different forms this shift can take in the context of natural language processing, and propose benchmarks and evaluation metrics to measure its effect on current deep learning architectures. We then proceed to take steps to mitigate the effect of distributional shift on NLP models. To this end, we develop methods based on parametric reformulations of the distributionally robust optimization framework. Empirically, we demonstrate that these approaches yield more robust models as demonstrated on a selection of realistic problems. In the third and final part of this thesis, we explore ways of efficiently adapting existing models to new domains or tasks. Our contribution to this topic takes inspiration from information geometry to derive a new gradient update rule which alleviate catastrophic forgetting issues during adaptation.

This work considers the question of how convenient access to copious data impacts our ability to learn causal effects and relations. In what ways is learning causality in the era of big data different from -- or the same as -- the traditional one? To answer this question, this survey provides a comprehensive and structured review of both traditional and frontier methods in learning causality and relations along with the connections between causality and machine learning. This work points out on a case-by-case basis how big data facilitates, complicates, or motivates each approach.

We introduce a multi-task setup of identifying and classifying entities, relations, and coreference clusters in scientific articles. We create SciERC, a dataset that includes annotations for all three tasks and develop a unified framework called Scientific Information Extractor (SciIE) for with shared span representations. The multi-task setup reduces cascading errors between tasks and leverages cross-sentence relations through coreference links. Experiments show that our multi-task model outperforms previous models in scientific information extraction without using any domain-specific features. We further show that the framework supports construction of a scientific knowledge graph, which we use to analyze information in scientific literature.

Visual Question Answering (VQA) models have struggled with counting objects in natural images so far. We identify a fundamental problem due to soft attention in these models as a cause. To circumvent this problem, we propose a neural network component that allows robust counting from object proposals. Experiments on a toy task show the effectiveness of this component and we obtain state-of-the-art accuracy on the number category of the VQA v2 dataset without negatively affecting other categories, even outperforming ensemble models with our single model. On a difficult balanced pair metric, the component gives a substantial improvement in counting over a strong baseline by 6.6%.