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Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

Machine Learning · Computer Science 2025-05-29 Yosuke Oyama , Yusuke Majima , Eiji Ohta , Yasufumi Sakai

Transformer-based pre-trained language models (PLMs) mostly suffer from excessive overhead despite their advanced capacity. For resource-constrained devices, there is an urgent need for a spatially and temporally efficient model which…

Computation and Language · Computer Science 2022-10-28 Bowen Shen , Zheng Lin , Yuanxin Liu , Zhengxiao Liu , Lei Wang , Weiping Wang

The impressive capabilities of Large Language Models (LLMs) across diverse tasks are now well established, yet their effective deployment necessitates careful hyperparameter optimization. Although existing methods have explored the…

As educational systems evolve, ensuring that assessment items remain aligned with content standards is essential for maintaining fairness and instructional relevance. Traditional human alignment reviews are accurate but slow and…

Artificial Intelligence · Computer Science 2025-11-26 Farzan Karimi-Malekabadi , Pooya Razavi , Sonya Powers

There remain many open questions pertaining to the scaling behaviour of Transformer architectures. These scaling decisions and findings can be critical, as training runs often come with an associated computational cost which have both…

Computation and Language · Computer Science 2022-02-01 Yi Tay , Mostafa Dehghani , Jinfeng Rao , William Fedus , Samira Abnar , Hyung Won Chung , Sharan Narang , Dani Yogatama , Ashish Vaswani , Donald Metzler

Large language models (LLMs) require enormous computing power to pretrain on massive datasets. When limited datasets are available, smaller-sized LLMs are better choice to pretrain (on user-specified datasets) by following the scaling laws…

Machine Learning · Computer Science 2026-03-23 Praveen Rao

Molecular generative models, often employing GPT-style language modeling on molecular string representations, have shown promising capabilities when scaled to large datasets and model sizes. However, it remains unclear and subject to debate…

Machine Learning · Computer Science 2026-02-02 Dong Xu , Qihua Pan , Sisi Yuan , Jianqiang Li , Zexuan Zhu , Junkai Ji

The full-size MLPs and the projection layers in attention introduce tremendous model sizes of large language models (LLMs), consuming extensive computational resources in pre-training. We empirically observe that the activations of…

Machine Learning · Computer Science 2025-10-03 Ziyue Liu , Ruijie Zhang , Zhengyang Wang , Mingsong Yan , Zi Yang , Paul Hovland , Bogdan Nicolae , Franck Cappello , Sui Tang , Zheng Zhang

Link Prediction (LP) is a critical task in graph machine learning. While Graph Neural Networks (GNNs) have significantly advanced LP performance recently, existing methods face key challenges including limited supervision from sparse…

Machine Learning · Computer Science 2025-08-07 Yu Song , Zhigang Hua , Harry Shomer , Yan Xie , Jingzhe Liu , Bo Long , Hui Liu

The scale of transformer model pre-training is constrained by the increasing computation and communication cost. Low-rank bottleneck architectures offer a promising solution to significantly reduce the training time and memory footprint…

Machine Learning · Computer Science 2026-05-13 Zhengyang Wang , Ziyue Liu , Ruijie Zhang , Avinash Maurya , Paul Hovland , Bogdan Nicolae , Franck Cappello , Zheng Zhang

Despite their prevalence in deep-learning communities, over-parameterized models convey high demands of computational costs for proper training. This work studies the fine-grained, modular-level learning dynamics of over-parameterized…

We explore the novel application of Large Language Models to code optimization. We present a 7B-parameter transformer model trained from scratch to optimize LLVM assembly for code size. The model takes as input unoptimized assembly and…

Recent advancements in reasoning-focused language models such as OpenAI's O1 and DeepSeek-R1 have shown that scaling test-time computation-through chain-of-thought reasoning and iterative exploration-can yield substantial improvements on…

This work introduces LAB (Large-scale Alignment for chatBots), a novel methodology designed to overcome the scalability challenges in the instruction-tuning phase of large language model (LLM) training. Leveraging a taxonomy-guided…

Computation and Language · Computer Science 2024-05-01 Shivchander Sudalairaj , Abhishek Bhandwaldar , Aldo Pareja , Kai Xu , David D. Cox , Akash Srivastava

The Large Language Model (LLM) is widely employed for tasks such as intelligent assistants, text summarization, translation, and multi-modality on mobile phones. However, the current methods for on-device LLM deployment maintain slow…

Computation and Language · Computer Science 2024-07-08 Luchang Li , Sheng Qian , Jie Lu , Lunxi Yuan , Rui Wang , Qin Xie

Language models (LMs) require robust episodic grounding-the capacity to learn from and apply past experiences-to excel at physical planning tasks. Current episodic grounding approaches struggle with scalability and integration, limiting…

Computation and Language · Computer Science 2025-06-03 Chunhui Zhang , Sirui , Wang , Zhongyu Ouyang , Xiangchi Yuan , Soroush Vosoughi

The prohibitive training costs of Large Language Models (LLMs) have emerged as a significant bottleneck in the development of next-generation LLMs. In this paper, we show that it is possible to significantly reduce the training costs of…

Computation and Language · Computer Science 2025-05-16 Chenze Shao , Fandong Meng , Jie Zhou

It is widely believed that stochastic gradient descent (SGD) performs significantly worse than adaptive optimizers such as Adam in pre-training Large Language Models (LLMs). Yet the underlying reason for this gap remains unclear. In this…

Machine Learning · Computer Science 2026-05-19 Athanasios Glentis , Dawei Li , Chung-Yiu Yau , Mingyi Hong

While scaling laws for large language models (LLMs) during pre-training have been extensively studied, their behavior under reinforcement learning (RL) post-training remains largely unexplored. This paper presents a systematic empirical…

Large Language Models (LLMs) have become extremely potent instruments with exceptional capacities for comprehending and producing human-like text in a wide range of applications. However, the increasing size and complexity of LLMs present…

Machine Learning · Computer Science 2024-06-18 Yingbing Huang , Lily Jiaxin Wan , Hanchen Ye , Manvi Jha , Jinghua Wang , Yuhong Li , Xiaofan Zhang , Deming Chen