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Microstructures, i.e., architected materials, are designed today, typically, by maximizing an objective, such as bulk modulus, subject to a volume constraint. However, in many applications, it is often more appropriate to impose constraints…

Materials Science · Physics 2022-07-15 Saketh Sridhara , Aaditya Chandrasekhar , Krishnan Suresh

Recommender systems are crucial for personalizing user experiences but often depend on implicit feedback data, which can be noisy and misleading. Existing denoising studies involve incorporating auxiliary information or learning strategies…

Information Retrieval · Computer Science 2025-02-14 Shuyao Wang , Zhi Zheng , Yongduo Sui , Hui Xiong

Large Language Models (LLMs) prompted to generate chain-of-thought (CoT) exhibit impressive reasoning capabilities. Recent attempts at prompt decomposition toward solving complex, multi-step reasoning problems depend on the ability of the…

Computation and Language · Computer Science 2024-02-28 Gurusha Juneja , Subhabrata Dutta , Soumen Chakrabarti , Sunny Manchanda , Tanmoy Chakraborty

Large Language Models have become the core architecture upon which most modern natural language processing (NLP) systems build. These models can consistently deliver impressive accuracy and robustness across tasks and domains, but their…

Computation and Language · Computer Science 2023-04-07 Daniel Campos , Alexandre Marques , Tuan Nguyen , Mark Kurtz , ChengXiang Zhai

The rapid evolution of large language models (LLMs) has transformed prompt engineering from a localized craft into a systems-level governance challenge. As models scale and update across generations, prompt behavior becomes sensitive to…

Computation and Language · Computer Science 2026-02-27 Hyunwoo Kim , Hanau Yi , Jaehee Bae , Yumin Kim

In music production, manipulating audio effects (Fx) parameters through natural language has the potential to reduce technical barriers for non-experts. We present LLM2Fx, a framework leveraging Large Language Models (LLMs) to predict Fx…

This paper explores the application of prompt engineering to enhance the performance of large language models (LLMs) in the domain of Traditional Chinese Medicine (TCM). We propose TCM-Prompt, a framework that integrates various pre-trained…

Computation and Language · Computer Science 2024-10-28 Yirui Chen , Qinyu Xiao , Jia Yi , Jing Chen , Mengyang Wang

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

A critical factor in the success of decision support systems is the accurate modeling of user preferences. Psychology research has demonstrated that users often develop their preferences during the elicitation process, highlighting the…

Human-Computer Interaction · Computer Science 2024-10-03 Connor Lawless , Jakob Schoeffer , Lindy Le , Kael Rowan , Shilad Sen , Cristina St. Hill , Jina Suh , Bahareh Sarrafzadeh

Diffusion-based large language models (dLLMs) have emerged as a promising alternative to autoregressive (AR) LLMs, leveraging denoising-based generation to enable inherent parallelism. Even more and more open-sourced dLLM models emerge, yet…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

Computational Engineering, Finance, and Science · Computer Science 2026-03-23 Ting-Ju Wei , Wen-Ning Wan , Chuin-Shan Chen

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Computational Engineering, Finance, and Science · Computer Science 2025-02-28 Chuanliu Fan , Ziqiang Cao , Zicheng Ma , Nan Yu , Yimin Peng , Jun Zhang , Yiqin Gao , Guohong Fu

The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…

Diffusion-based large language models (dLLMs) are gaining attention for their inherent capacity for parallel decoding, offering a compelling alternative to autoregressive LLMs. Among various decoding strategies, block-wise…

Machine Learning · Computer Science 2026-03-03 Guanxi Lu , Hao Mark Chen , Yuto Karashima , Zhican Wang , Daichi Fujiki , Hongxiang Fan

This paper explores the use of foundational large language models (LLMs) in hyperparameter optimization (HPO). Hyperparameters are critical in determining the effectiveness of machine learning models, yet their optimization often relies on…

Machine Learning · Computer Science 2024-11-12 Michael R. Zhang , Nishkrit Desai , Juhan Bae , Jonathan Lorraine , Jimmy Ba

Large language models (LLMs) are useful in many NLP tasks and become more capable with size, with the best open-source models having over 50 billion parameters. However, using these 50B+ models requires high-end hardware, making them…

Deep learning has emerged as a versatile tool for a wide range of NLP tasks, due to its superior capacity in representation learning. But its applicability is limited by the reliance on annotated examples, which are difficult to produce at…

Computation and Language · Computer Science 2018-08-28 Hai Wang , Hoifung Poon

Large language models (LLMs) effectively generate fluent text when the target output follows natural language patterns. However, structured prediction tasks confine the output format to a limited ontology, causing even very large models to…

Computation and Language · Computer Science 2023-10-19 Derek Chen , Celine Lee , Yunan Lu , Domenic Rosati , Zhou Yu

Out-of-distribution detection is crucial to the safe deployment of machine learning systems. Currently, unsupervised out-of-distribution detection is dominated by generative-based approaches that make use of estimates of the likelihood or…

Existing language models (LMs) predict tokens with a softmax over a finite vocabulary, which can make it difficult to predict rare tokens or phrases. We introduce NPM, the first nonparametric masked language model that replaces this softmax…

Computation and Language · Computer Science 2023-05-29 Sewon Min , Weijia Shi , Mike Lewis , Xilun Chen , Wen-tau Yih , Hannaneh Hajishirzi , Luke Zettlemoyer
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