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Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tractability, they suffer from poor scalability and limited…

机器学习 · 计算机科学 2025-07-31 Nguyen Xuan-Vu , Daniel P Armstrong , Zlatko Jončev , Philippe Schwaller

Production agent frameworks (OpenAI Function Calling, Anthropic Tool Use, MCP) transmit tool schemas as JSON, a format designed for machine parsing, not for interpretation by language models. For small models (4B-14B), this protocol…

软件工程 · 计算机科学 2026-05-07 Furkan Sakizli

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

生物大分子 · 定量生物学 2024-09-27 Bowen Jing , Hannes Stärk , Tommi Jaakkola , Bonnie Berger

This paper proposes a novel neural model for the understudied task of generating text from keywords. The model takes as input a set of un-ordered keywords, and part-of-speech (POS) based template instructions. This makes it ideal for…

In model-driven development (MDD) software emerges by systematically transforming abstract models to concrete source code. Ideally, performing those transformations is to a large extent the task of code generators. One approach for…

软件工程 · 计算机科学 2015-09-09 Pedram Mir Seyed Nazari , Bernhard Rumpe

Controllable Text Generation (CTG) is emerging area in the field of natural language generation (NLG). It is regarded as crucial for the development of advanced text generation technologies that better meet the specific constraints in…

计算与语言 · 计算机科学 2023-08-25 Hanqing Zhang , Haolin Song , Shaoyu Li , Ming Zhou , Dawei Song

Multi-stage programming is a proven technique that provides predictable performance characteristics by controlling code generation. We propose a core semantics for Typed Template Haskell, an extension of Haskell that supports multi staged…

编程语言 · 计算机科学 2021-12-08 Matthew Pickering , Andres Löh , Nicolas Wu

Code generation aims to automatically generate code snippets of specific programming language according to natural language descriptions. The continuous advancements in deep learning, particularly pre-trained models, have empowered the code…

软件工程 · 计算机科学 2025-01-24 Zezhou Yang , Sirong Chen , Cuiyun Gao , Zhenhao Li , Xing Hu , Kui Liu , Xin Xia

Genetic programming is an evolutionary approach known for its performance in program synthesis. However, it is not yet mature enough for a practical use in real-world software development, since usually many training cases are required to…

软件工程 · 计算机科学 2023-01-23 Dominik Sobania , Martin Briesch , Philipp Röchner , Franz Rothlauf

Evaluating the performance of generative models in image synthesis is a challenging task. Although the Fr\'echet Inception Distance is a widely accepted evaluation metric, it integrates different aspects (e.g., fidelity and diversity) of…

计算机视觉与模式识别 · 计算机科学 2021-06-07 Ryoungwoo Jang , Minjee Kim , Da-in Eun , Kyungjin Cho , Jiyeon Seo , Namkug Kim

How to generate descriptions from structured data organized in tables? Existing approaches using neural encoder-decoder models often suffer from lacking diversity. We claim that an open set of templates is crucial for enriching the phrase…

计算与语言 · 计算机科学 2020-02-14 Rong Ye , Wenxian Shi , Hao Zhou , Zhongyu Wei , Lei Li

Casting neural networks in generative frameworks is a highly sought-after endeavor these days. Contemporary methods, such as Generative Adversarial Networks, capture some of the generative capabilities, but not all. In particular, they lack…

机器学习 · 计算机科学 2018-03-28 Or Sharir , Ronen Tamari , Nadav Cohen , Amnon Shashua

Code generation from models is a core activity in model-driven development (MDD). For complex systems it is usually impossible to generate the entire software system from models alone. Thus, MDD requires mechanisms for integrating generated…

In recent years the field of genetic programming has made significant advances towards automatic programming. Research and development of contemporary program synthesis methods, such as PushGP and Grammar Guided Genetic Programming, can…

编程语言 · 计算机科学 2020-08-11 Edward Pantridge , Lee Spector

The motivation of the current study was to design an algorithm that can speed up the processing of a query. The important feature is generating code dynamically for a specific query. We present the technique of code generation that is…

数据库 · 计算机科学 2017-12-12 Xin Zhang

General program synthesis has become an important application area for genetic programming (GP), and for artificial intelligence more generally. Code Building Genetic Programming (CBGP) is a recently introduced GP method for general program…

人工智能 · 计算机科学 2022-06-17 Edward Pantridge , Thomas Helmuth , Lee Spector

Open-ended text generation has become a prominent task in natural language processing due to the rise of powerful (large) language models. However, evaluating the quality of these models and the employed decoding strategies remains…

Compared with traditional design methods, generative design significantly attracts engineers in various disciplines. In thiswork, howto achieve the real-time generative design of optimized structures with various diversities and…

计算工程、金融与科学 · 计算机科学 2024-01-23 Zongliang Du , Xinyu Ma , Wenyu Hao , Yuan Liang , Xiaoyu Zhang , Hongzhi Luo , Xu Guo

Test Driven Development (TDD) is one of the major practices of Extreme Programming for which incremental testing and refactoring trigger the code development. TDD has limited adoption in the industry, as it requires more code to be…

软件工程 · 计算机科学 2025-01-15 Moritz Mock , Jorge Melegati , Barbara Russo

Transition Matching (TM) is an emerging paradigm for generative modeling that generalizes diffusion and flow-matching models as well as continuous-state autoregressive models. TM, similar to previous paradigms, gradually transforms noise…

机器学习 · 计算机科学 2025-12-16 Uriel Singer , Yaron Lipman