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The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the…

Machine Learning · Computer Science 2025-10-02 Gaelle Milon-Harnois , Chaimaa Touhami , Nicolas Gutowski , Benoit Da Mota , Thomas Cauchy

Generating accurate and executable code using Large Language Models (LLMs) remains a significant challenge for underrepresented programming languages, such as Prolog and Lisp, due to the scarcity of public training data compared to…

Machine Learning · Computer Science 2026-05-26 Federico Pennino , Bianca Raimondi , Massimo Rondelli , Andrea Gurioli , Maurizio Gabbrielli

Reinforcement Learning (RL) has recently received significant attention from the process systems engineering and control communities. Recent works have investigated the application of RL to identify optimal scheduling decision in the…

Systems and Control · Electrical Eng. & Systems 2022-03-11 Max Mowbray , Dongda Zhang , Ehecatl Antonio Del Rio Chanona

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

Computation and Language · Computer Science 2024-08-23 Sakhinana Sagar Srinivas , Venkataramana Runkana

Reinforcement learning (RL) is a powerful approach to enhance task-oriented dialogue (TOD) systems. However, existing RL methods tend to mainly focus on generation tasks, such as dialogue policy learning (DPL) or response generation (RG),…

Artificial Intelligence · Computer Science 2024-06-21 Huifang Du , Shuqin Li , Minghao Wu , Xuejing Feng , Yuan-Fang Li , Haofen Wang

Large language models are extensively utilized in creative writing applications. Creative writing requires a balance between subjective writing quality (e.g., literariness and emotional expression) and objective constraint following (e.g.,…

Artificial Intelligence · Computer Science 2025-08-29 Jianxing Liao , Tian Zhang , Xiao Feng , Yusong Zhang , Rui Yang , Haorui Wang , Bosi Wen , Ziying Wang , Runzhi Shi

Large pretrained models are showing increasingly better performance in reasoning and planning tasks across different modalities, opening the possibility to leverage them for complex sequential decision making problems. In this paper, we…

Artificial Intelligence · Computer Science 2024-10-10 Martin Klissarov , Devon Hjelm , Alexander Toshev , Bogdan Mazoure

Reinforcement Learning with Verifiable Rewards (RLVR) significantly enhances the reasoning capability of Large Language Models (LLMs). Current RLVR approaches typically conduct training across all generated tokens, but neglect to explore…

Computation and Language · Computer Science 2025-12-18 Yiliu Sun , Zicheng Zhao , Yang Wei , Yanfang Zhang , Chen Gong

Enhancing the reasoning capabilities of large language models (LLMs) typically relies on massive computational resources and extensive datasets, limiting accessibility for resource-constrained settings. Our study investigates the potential…

Machine Learning · Computer Science 2026-01-21 Quy-Anh Dang , Chris Ngo

Reinforcement learning (RL), earlier proven to be effective in large language and multi-modal models, has been successfully extended to enhance 2D image generation recently. However, applying RL to 3D generation remains largely unexplored…

Computer Vision and Pattern Recognition · Computer Science 2025-12-12 Yiwen Tang , Zoey Guo , Kaixin Zhu , Ray Zhang , Qizhi Chen , Dongzhi Jiang , Junli Liu , Bohan Zeng , Haoming Song , Delin Qu , Tianyi Bai , Dan Xu , Wentao Zhang , Bin Zhao

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

The nuclear fuel loading pattern optimization problem belongs to the class of large-scale combinatorial optimization. It is also characterized by multiple objectives and constraints, which makes it impossible to solve explicitly. Stochastic…

Machine Learning · Computer Science 2023-07-18 Paul Seurin , Koroush Shirvan

Large language models (LLMs) benefit substantially from supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR) in reasoning tasks. However, these recipes perform poorly in instruction-based molecular…

Machine Learning · Computer Science 2026-03-09 Xuan Li , Zhanke Zhou , Zongze Li , Jiangchao Yao , Yu Rong , Lu Zhang , Bo Han

Reinforcement Learning (RL) has shown great potential in refining robotic manipulation policies, yet its efficacy remains strongly bottlenecked by the difficulty of designing generalizable reward functions. In this paper, we propose a…

Robotics · Computer Science 2026-03-24 Yanru Wu , Weiduo Yuan , Ang Qi , Vitor Guizilini , Jiageng Mao , Yue Wang

This short review discusses recent applications of Reinforcement Learning (RL) techniques to the flavor problem in particle physics. Traditional approaches to fermion masses and mixing often rely on extensions of the Standard Model based on…

High Energy Physics - Phenomenology · Physics 2025-12-30 A. Giarnetti , D. Meloni

In this work, we study the problem of code generation with a large language model (LLM), with a focus on generating SQL queries from natural language questions. We ask: Instead of using supervised fine tuning with text-code pairs, can we…

Computation and Language · Computer Science 2025-06-09 Atharv Kulkarni , Vivek Srikumar

Reinforcement learning (RL) has emerged as a pivotal technique for fine-tuning large language models (LLMs) on specific tasks. However, prevailing RL fine-tuning methods predominantly rely on PPO and its variants. Though these algorithms…

Artificial Intelligence · Computer Science 2025-02-25 Hao Ma , Tianyi Hu , Zhiqiang Pu , Boyin Liu , Xiaolin Ai , Yanyan Liang , Min Chen

We address the problem of fine-tuning diffusion models for reward-guided generation in biomolecular design. While diffusion models have proven highly effective in modeling complex, high-dimensional data distributions, real-world…

In this study, we explore the fine-tuning of Large Language Models (LLMs) to better support policymakers in their crucial work of understanding, analyzing, and crafting legal regulations. To equip the model with a deep understanding of…

Computation and Language · Computer Science 2025-11-06 One Octadion , Bondan Sapta Prakoso , Nanang Yudi Setiawan , Novanto Yudistira

Denoising-based generative models, particularly diffusion and flow matching algorithms, have achieved remarkable success. However, aligning their output distributions with complex downstream objectives, such as human preferences,…

Machine Learning · Computer Science 2025-08-29 Luozhijie Jin , Zijie Qiu , Jie Liu , Zijie Diao , Lifeng Qiao , Ning Ding , Alex Lamb , Xipeng Qiu
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