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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

Large language models (LLMs) have demonstrated remarkable abilities in representation learning for program synthesis and understanding tasks. The quality of the learned representations appears to be dictated by the neural scaling laws as a…

Machine Learning · Computer Science 2023-07-13 Erik Nijkamp , Hiroaki Hayashi , Caiming Xiong , Silvio Savarese , Yingbo Zhou

Large Language Models (LLMs) have shown remarkable capabilities in code generation tasks, yet they face significant limitations in handling complex, long-context programming challenges and demonstrating complex compositional reasoning…

Artificial Intelligence · Computer Science 2025-01-14 Amr Almorsi , Mohanned Ahmed , Walid Gomaa

Synthetic verification techniques such as generating test cases and reward modelling are common ways to enhance the coding capabilities of large language models (LLM) beyond predefined tests. Additionally, code verification has recently…

Artificial Intelligence · Computer Science 2025-07-31 Aleksander Ficek , Somshubra Majumdar , Vahid Noroozi , Boris Ginsburg

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e.g., an ability to activate or suppress a specific protein via binding to it. Molecular docking is a common technique for…

Large language models (LLMs) deployed as agents solve user-specified tasks over multiple steps while keeping the required manual engagement to a minimum. Crucially, such LLMs need to ground their generations in any feedback obtained to…

Computation and Language · Computer Science 2025-02-19 Jonas Gehring , Kunhao Zheng , Jade Copet , Vegard Mella , Quentin Carbonneaux , Taco Cohen , Gabriel Synnaeve

Code generation from text requires understanding the user's intent from a natural language description and generating an executable code snippet that satisfies this intent. While recent pretrained language models demonstrate remarkable…

Computation and Language · Computer Science 2023-05-29 Haau-Sing Li , Mohsen Mesgar , André F. T. Martins , Iryna Gurevych

Recent studies have adopted pre-trained language models, such as CodeT5 and CodeGPT, for automated program generation tasks like code generation, repair, and translation. Numerous language model-based approaches have been proposed and…

Software Engineering · Computer Science 2024-01-09 Yue Liu , Chakkrit Tantithamthavorn , Yonghui Liu , Li Li

Existing LLM-based automatic test generation methods mainly produce input and expected output pairs to categorize the intended behavior of correct programs. Although straightforward, these methods have limited diversity in generated tests…

Software Engineering · Computer Science 2025-11-04 Yujian Liu , Jiabao Ji , Yang Zhang , Wenbo Guo , Tommi Jaakkola , Shiyu Chang

Large Language Models (LLMs) have shown impressive capabilities in multi-step reasoning and problem-solving.Recent works introduce multi-agent reflection frameworks where multiple LLM agents critique and refine each other's outputs using…

Artificial Intelligence · Computer Science 2025-11-26 Yuanhao Li , Mingshan Liu , Hongbo Wang , Yiding Zhang , Yifei Ma , Wei Tan

We present four main contributions to enhance the performance of Large Language Models (LLMs) in generating domain-specific code: (i) utilizing LLM-based data splitting and data renovation techniques to improve the semantic representation…

Computation and Language · Computer Science 2024-01-31 Yu-Chen Lin , Akhilesh Kumar , Norman Chang , Wenliang Zhang , Muhammad Zakir , Rucha Apte , Haiyang He , Chao Wang , Jyh-Shing Roger Jang

LLMs have demonstrated significant potential in code generation tasks, achieving promising results at the function or statement level across various benchmarks. However, the complexities associated with creating code artifacts like classes,…

Software Engineering · Computer Science 2024-06-06 Ajinkya Deshpande , Anmol Agarwal , Shashank Shet , Arun Iyer , Aditya Kanade , Ramakrishna Bairi , Suresh Parthasarathy

Causal representation learning (CRL) models aim to transform high-dimensional data into a latent space, enabling interventions to generate counterfactual samples or modify existing data based on the causal relationships among latent…

Machine Learning · Computer Science 2026-03-19 Alireza Sadeghi , Wael AbdAlmageed

Designing effective control policies for autonomous systems remains a fundamental challenge, traditionally addressed through reinforcement learning or manual engineering. While reinforcement learning has achieved remarkable success, it…

Artificial Intelligence · Computer Science 2026-01-13 Ping Guo , Chao Li , Yinglan Feng , Chaoning Zhang

The advent of large language models trained on code (code LLMs) has led to significant progress in language-to-code generation. State-of-the-art approaches in this area combine LLM decoding with sample pruning and reranking using test cases…

Machine Learning · Computer Science 2023-09-04 Ansong Ni , Srini Iyer , Dragomir Radev , Ves Stoyanov , Wen-tau Yih , Sida I. Wang , Xi Victoria Lin

Code generation tasks aim to automate the conversion of user requirements into executable code, significantly reducing manual development efforts and enhancing software productivity. The emergence of large language models (LLMs) has…

Software Engineering · Computer Science 2026-01-15 Sicong Liu , Yanxian Huang , Mingwei Liu , Jiachi Chen , Ensheng Shi , Yuchi Ma , Hongyu Zhang , Yin Zhang , Yanlin Wang

Text generation has become one of the most important yet challenging tasks in natural language processing (NLP). The resurgence of deep learning has greatly advanced this field by neural generation models, especially the paradigm of…

Computation and Language · Computer Science 2021-05-26 Junyi Li , Tianyi Tang , Wayne Xin Zhao , Ji-Rong Wen

Large Language Models (LLMs) can generate code but often introduce security vulnerabilities, logical inconsistencies, and compilation errors. Prior work demonstrates that LLMs benefit substantially from structured feedback, static analysis,…

Cryptography and Security · Computer Science 2026-01-05 Vidyut Sriram , Sawan Pandita , Achintya Lakshmanan , Aneesh Shamraj , Suman Saha

Pragmatic reasoning helps interlocutors infer intended meaning from ambiguous or underspecified messages by considering shared context and counterfactual alternatives. Similar challenges arise in natural language-to-code generation, where…

Computation and Language · Computer Science 2026-05-26 Zhuchen Cao , Sven Apel , Adish Singla , Vera Demberg

With the great success of pre-trained models, the pretrain-then-finetune paradigm has been widely adopted on downstream tasks for source code understanding. However, compared to costly training a large-scale model from scratch, how to…

Software Engineering · Computer Science 2022-03-16 Deze Wang , Zhouyang Jia , Shanshan Li , Yue Yu , Yun Xiong , Wei Dong , Xiangke Liao
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