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Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate…

Soft Condensed Matter · Physics 2024-02-08 A. Ghafarollahi , M. J. Buehler

Large Language Models (LLMs) are increasingly used to generate synthetic textual data for training smaller specialized models. However, a comparison of various generation strategies for low-resource language settings is lacking. While…

Computation and Language · Computer Science 2025-09-22 Tatiana Anikina , Jan Cegin , Jakub Simko , Simon Ostermann

In recent years, pretraining models have made significant advancements in the fields of natural language processing (NLP), computer vision (CV), and life sciences. The significant advancements in NLP and CV are predominantly driven by the…

Machine Learning · Computer Science 2024-07-02 Xiaohong Ji , Zhen Wang , Zhifeng Gao , Hang Zheng , Linfeng Zhang , Guolin Ke , Weinan E

Masked language modelling (MLM) as a pretraining objective has been widely adopted in genomic sequence modelling. While pretrained models can successfully serve as encoders for various downstream tasks, the distribution shift between…

Machine Learning · Computer Science 2025-02-26 Monireh Safari , Pablo Millan Arias , Scott C. Lowe , Lila Kari , Angel X. Chang , Graham W. Taylor

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

Biomolecules · Quantitative Biology 2025-05-20 Salma J. Ahmed , Emad A. Mohammed

Effective code generation with language models hinges on two critical factors: accurately understanding the intent of the prompt and generating code that applies algorithmic reasoning to produce correct solutions capable of passing diverse…

Artificial Intelligence · Computer Science 2025-10-21 Amir Jalilifard , Anderson de Rezende Rocha , Marcos Medeiros Raimundo

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

Chemical Physics · Physics 2022-11-29 Xiang Gao , Weihao Gao , Wenzhi Xiao , Zhirui Wang , Chong Wang , Liang Xiang

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Machine Learning · Computer Science 2025-05-02 Yayati Jadhav , Amir Barati Farimani

Large Language Models (LLMs) have demonstrated remarkable potential in code generation. The integration of Chain of Thought (CoT) reasoning can further boost their performance. However, current CoT methods often require manual writing or…

Software Engineering · Computer Science 2024-08-06 Guang Yang , Yu Zhou , Xiang Chen , Xiangyu Zhang , Terry Yue Zhuo , Taolue Chen

Recent large language models (LLMs) have demonstrated promising capabilities in modeling real-world knowledge and enhancing knowledge-based generation tasks. In this paper, we further explore the potential of using LLMs to aid in the design…

Robotics · Computer Science 2024-11-04 Weicheng Ma , Luyang Zhao , Chun-Yi She , Yitao Jiang , Alan Sun , Bo Zhu , Devin Balkcom , Soroush Vosoughi

Large Language Models (LLMs) are widely used in real-time voice chat applications, typically in combination with text-to-speech (TTS) systems to generate audio responses. However, their large size often leads to noticeable latency between…

Computation and Language · Computer Science 2025-10-09 Shufan Li , Aditya Grover

Connecting text and visual modalities plays an essential role in generative intelligence. For this reason, inspired by the success of large language models, significant research efforts are being devoted to the development of Multimodal…

Computer Vision and Pattern Recognition · Computer Science 2024-06-07 Davide Caffagni , Federico Cocchi , Luca Barsellotti , Nicholas Moratelli , Sara Sarto , Lorenzo Baraldi , Lorenzo Baraldi , Marcella Cornia , Rita Cucchiara

Large language models (LLMs) are increasingly used for complex tasks that require multiple generation calls, advanced prompting techniques, control flow, and structured inputs/outputs. However, efficient systems are lacking for programming…

Neural models that do not rely on pre-training have excelled in the keyphrase generation task with large annotated datasets. Meanwhile, new approaches have incorporated pre-trained language models (PLMs) for their data efficiency. However,…

Computation and Language · Computer Science 2024-02-26 Di Wu , Wasi Uddin Ahmad , Kai-Wei Chang

In the rapidly evolving landscape of genomics, deep learning has emerged as a useful tool for tackling complex computational challenges. This review focuses on the transformative role of Large Language Models (LLMs), which are mostly based…

In de novo drug design, computational strategies are used to generate novel molecules with good affinity to the desired biological target. In this work, we show that recurrent neural networks can be trained as generative models for…

Neural and Evolutionary Computing · Computer Science 2017-01-06 Marwin H. S. Segler , Thierry Kogej , Christian Tyrchan , Mark P. Waller

While large language models (LLMs) are still being adopted to new domains and utilized in novel applications, we are experiencing an influx of the new generation of foundation models, namely multi-modal large language models (MLLMs). These…

Computation and Language · Computer Science 2024-08-23 Kian Ahrabian , Zhivar Sourati , Kexuan Sun , Jiarui Zhang , Yifan Jiang , Fred Morstatter , Jay Pujara

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

Artificial Intelligence · Computer Science 2024-12-16 Nathaniel H. Park , Tiffany J. Callahan , James L. Hedrick , Tim Erdmann , Sara Capponi

We propose a method to teach multiple large language models (LLM) to collaborate by interleaving their generations at the token level. We model the decision of which LLM generates the next token as a latent variable. By optimizing the…

Computation and Language · Computer Science 2024-08-28 Shannon Zejiang Shen , Hunter Lang , Bailin Wang , Yoon Kim , David Sontag

Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Biomolecules · Quantitative Biology 2025-03-14 Zicheng Ma , Chuanliu Fan , Zhicong Wang , Zhenyu Chen , Xiaohan Lin , Yanheng Li , Shihao Feng , Jun Zhang , Ziqiang Cao , Yi Qin Gao