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Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physical science. However, their performance often relies on…

计算物理 · 物理学 2025-07-29 Taoyong Cui , Zhongyao Wang , Dongzhan Zhou , Yuqiang Li , Lei Bai , Wanli Ouyang , Mao Su , Shufei Zhang

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…

计算与语言 · 计算机科学 2022-10-28 Bowen Shen , Zheng Lin , Yuanxin Liu , Zhengxiao Liu , Lei Wang , Weiping Wang

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…

Protein language models are trained primarily with masked language modeling (MLM), which predicts amino-acid identities at masked positions. We ask whether latent-space prediction can complement these token-level objectives under matched…

机器学习 · 计算机科学 2026-05-11 Dan Ofer , Dafna Shahaf , Michal Linial

Representation learning has been widely studied in the context of meta-learning, enabling rapid learning of new tasks through shared representations. Recent works such as MAML have explored using fine-tuning-based metrics, which measure the…

机器学习 · 计算机科学 2021-05-06 Kurtland Chua , Qi Lei , Jason D. Lee

In recent years, the size of pre-trained language models (PLMs) has grown by leaps and bounds. However, efficiency issues of these large-scale PLMs limit their utilization in real-world scenarios. We present a suite of cost-effective…

Modern MRI schemes, which rely on compressed sensing or deep learning algorithms to recover MRI data from undersampled multichannel Fourier measurements, are widely used to reduce scan time. The image quality of these approaches is heavily…

图像与视频处理 · 电气工程与系统科学 2020-07-06 Hemant Kumar Aggarwal , Mathews Jacob

Recent advancements in improving the reasoning capabilities of Large Language Models have underscored the efficacy of Process Reward Models (PRMs) in addressing intermediate errors through structured feedback mechanisms. This study analyzes…

计算与语言 · 计算机科学 2025-06-03 Zhengyu Chen , Yudong Wang , Teng Xiao , Ruochen Zhou , Xuesheng Yang , Wei Wang , Zhifang Sui , Jingang Wang

Finetuning on domain-specific data is a well-established method for enhancing LLM performance on downstream tasks. Training on each dataset produces a new set of model weights, resulting in a multitude of checkpoints saved in-house or on…

机器学习 · 计算机科学 2026-03-12 Sofia Maria Lo Cicero Vaina , Artem Chumachenko , Max Ryabinin

The large number of parameters in Pretrained Language Models enhance their performance, but also make them resource-intensive, making it challenging to deploy them on commodity hardware like a single GPU. Due to the memory and power…

计算与语言 · 计算机科学 2024-01-09 Zirui Liu , Qingquan Song , Qiang Charles Xiao , Sathiya Keerthi Selvaraj , Rahul Mazumder , Aman Gupta , Xia Hu

Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…

材料科学 · 物理学 2025-04-16 Lingyu Kong , Nima Shoghi , Guoxiang Hu , Pan Li , Victor Fung

As foundation models continue to exponentially scale in size, efficient methods of adaptation become increasingly critical. Parameter-efficient fine-tuning (PEFT), a recent class of techniques that require only modifying a small percentage…

计算与语言 · 计算机科学 2023-05-01 George Pu , Anirudh Jain , Jihan Yin , Russell Kaplan

Modern foundation models such as large language models (LLMs) and large multi-modal models (LMMs) require a massive amount of computational and memory resources. We propose a new framework to convert such LLMs/LMMs into a reduced-dimension…

机器学习 · 计算机科学 2025-05-27 Toshiaki Koike-Akino , Xiangyu Chen , Jing Liu , Ye Wang , Pu , Wang , Matthew Brand

Although scaling laws and many empirical results suggest that increasing the size of Vision Transformers often improves performance, model accuracy and training behavior are not always monotonically increasing with scale. Focusing on…

计算机视觉与模式识别 · 计算机科学 2025-12-02 Anantha Padmanaban Krishna Kumar

Fine-tuning is a promising technique for leveraging Transformer-based language models in downstream tasks. As model sizes continue to grow, updating all model parameters becomes increasingly costly. Parameter-efficient fine-tuning methods…

计算与语言 · 计算机科学 2025-06-27 Xiaoshuang Ji , Zhendong Zhao , Xiaojun Chen , Xin Zhao , Zeyao Liu

To reduce model size during post-training, compression methods, including knowledge distillation, low-rank approximation, and pruning, are often applied after fine-tuning the model. However, sequential fine-tuning and compression sacrifices…

机器学习 · 计算机科学 2025-05-29 Xiangyu Chen , Jing Liu , Ye Wang , Matthew Brand , Pu , Wang , Toshiaki Koike-Akino

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

生物大分子 · 定量生物学 2022-11-04 Yuancheng Sun , Yimeng Chen , Weizhi Ma , Wenhao Huang , Kang Liu , Zhiming Ma , Wei-Ying Ma , Yanyan Lan

Federated learning (FL) has emerged as a promising paradigm for enabling the collaborative training of models without centralized access to the raw data on local devices. In the typical FL paradigm (e.g., FedAvg), model weights are sent to…

机器学习 · 计算机科学 2024-12-25 Guangyu Sun , Umar Khalid , Matias Mendieta , Pu Wang , Chen Chen

Recently, state-of-the-art approaches for pruning large pre-trained models (LPMs) have demonstrated that the training-free removal of non-critical residual blocks in Transformers is viable for reducing model size, achieving results that…

机器学习 · 计算机科学 2025-01-20 J. Pablo Muñoz , Jinjie Yuan , Nilesh Jain

Foundation models have revolutionized general-purpose problem-solving, offering rapid task adaptation through pretraining, meta-training, and finetuning. Recent crucial advances in these paradigms reveal the importance of challenging task…

机器学习 · 计算机科学 2025-10-21 Qi Wang , Zehao Xiao , Yixiu Mao , Yun Qu , Jiayi Shen , Yiqin Lv , Xiangyang Ji