论文检索

Deep Learning · Large Language Models

Chenglong Kang, Xiaoyi Liu, Fei Guo

Development of robust and effective strategies for retrosynthetic planning requires a deep understanding of the synthesis process. A critical step in achieving this goal is accurately identifying synthetic intermediates. Current machine learning-based methods often overlook the valuable context from the overall route, focusing only on predicting reactants from the product, requiring cost annotations for every reaction step, and ignoring the multi-faced nature of molecular, resulting in inaccurate synthetic route predictions. Therefore, we introduce RetroInText, an advanced end-to-end framework based on a multimodal Large Language Model (LLM), featuring in-context learning with TEXT descriptions of synthetic routes. First, RetroInText including ChatGPT presents detailed descriptions of the reaction procedure. It learns the distinct compound representations in parallel with corresponding molecule encoders to extract multi-modal representations including 3D features. Subsequently, we propose an attention-based mechanism that offers a fusion module to complement these multi-modal representations with in-context learning and a fine-tuned language model for a single-step model. As a result, RetroInText accurately represents and effectively captures the complex relationship between molecules and the synthetic route. In experiments on the USPTO pathways dataset RetroBench, RetroInText outperforms state-of-the-art methods, achieving up to a 5% improvement in Top-1 test accuracy, particularly for long synthetic routes. These results demonstrate the superiority of RetroInText by integrating with context information over routes. They also demonstrate its potential for advancing pathway design and facilitating the development of organic chemistry. Code is available at https://github.com/guofei-tju/RetroInText.

Deep Learning · Large Language Models

Xiaoqiang Wang, Bang Liu

Large language models (LLMs) and large multimodal models (LMMs) have shown great potential in automating complex tasks like web browsing and gaming. However, their ability to generalize across diverse applications remains limited, hindering broader utility. To address this challenge, we present OSCAR: Operating System Control via state-Aware reasoning and Re-planning. OSCAR is a generalist agent designed to autonomously navigate and interact with various desktop and mobile applications through standardized controls, such as mouse and keyboard inputs, while processing screen images to fulfill user commands. OSCAR translates human instructions into executable Python code, enabling precise control over graphical user interfaces (GUIs). To enhance stability and adaptability, OSCAR operates as a state machine, equipped with error-handling mechanisms and dynamic task re-planning, allowing it to efficiently adjust to real-time feedback and exceptions. We demonstrate OSCAR’s effectiveness through extensive experiments on diverse benchmarks across desktop and mobile platforms, where it transforms complex workflows into simple natural language commands, significantly boosting user productivity. Our code will be open-source upon publication.

Deep Learning · Large Language Models

Bilgehan Sel, Ruoxi Jia, Ming Jin

Large language models (LLMs) have demonstrated significant capabilities in natural language processing and reasoning, yet their effectiveness in autonomous planning has been under debate. While existing studies have utilized LLMs with external feedback mechanisms or in controlled environments for planning, these approaches often involve substantial computational and development resources due to the requirement for careful design and iterative backprompting. Moreover, even the most advanced LLMs like GPT-4 struggle to match human performance on standard planning benchmarks, such as the Blocksworld, without additional support. This paper investigates whether LLMs can independently generate long-horizon plans that rival human baselines. Our novel enhancements to Algorithm-of-Thoughts (AoT), which we dub AoT+, help achieve state-of-the-art results in planning benchmarks out-competing prior methods and human baselines all autonomously.

Reinforcement Learning · Planning

John Gkountouras, Matthias Lindemann, Phillip Lippe, Efstratios Gavves, Ivan Titov

Large Language Models (LLMs) have recently shown great promise in planning and reasoning applications. These tasks demand robust systems, which arguably require a causal understanding of the environment. While LLMs can acquire and reflect common sense causal knowledge from their pretraining data, this information is often incomplete, incorrect, or inapplicable to a specific environment. In contrast, causal representation learning (CRL) focuses on identifying the underlying causal structure within a given environment. We propose a framework that integrates CRLs with LLMs to enable causally-aware reasoning and planning. This framework learns a causal world model, with causal variables linked to natural language expressions. This mapping provides LLMs with a flexible interface to process and generate descriptions of actions and states in text form. Effectively, the causal world model acts as a simulator that the LLM can query and interact with. We evaluate the framework on causal inference and planning tasks across temporal scales and environmental complexities. Our experiments demonstrate the effectiveness of the approach, with the causally-aware method outperforming LLM-based reasoners, especially for longer planning horizons.

Reinforcement Learning · Planning

Jiajun Chai, Sicheng Li, Yuqian Fu, Dongbin Zhao, Yuanheng Zhu

Large language models (LLMs) are trained on extensive text data to gain general comprehension capability. Current LLM agents leverage this ability to make zero- or few-shot decisions without reinforcement learning (RL) but fail in making optimal decisions, as LLMs inherently perform next-token prediction rather than maximizing rewards. In contrast, agents trained via RL could make optimal decisions but require extensive environmental interaction. In this work, we develop an algorithm that combines the zero-shot capabilities of LLMs with the optimal decision-making of RL, referred to as the Model-based LLM Agent with Q-Learning (MLAQ). MLAQ employs Q-learning to derive optimal policies from transitions within memory. However, unlike RL agents that collect data from environmental interactions, MLAQ constructs an imagination space fully based on LLM to perform imaginary interactions for deriving zero-shot policies. Our proposed UCB variant generates high-quality imaginary data through interactions with the LLM-based world model, balancing exploration and exploitation while ensuring a sub-linear regret bound. Additionally, MLAQ incorporates a mixed-examination mechanism to filter out incorrect data. We evaluate MLAQ in benchmarks that present significant challenges for existing LLM agents. Results show that MLAQ achieves a optimal rate of over 90\% in tasks where other methods struggle to succeed. Additional experiments are conducted to reach the conclusion that introducing model-based RL into LLM agents shows significant potential to improve optimal decision-making ability. Our interactive website is available at http://mlaq.site.

Reinforcement Learning · Planning

Po-Wei Huang, Pei-Chiun Peng, Hung Guei, Ti-Rong Wu

Planning with options -- a sequence of primitive actions -- has been shown effective in reinforcement learning within complex environments. Previous studies have focused on planning with predefined options or learned options through expert demonstration data.Inspired by MuZero, which learns superhuman heuristics without any human knowledge, we propose a novel approach, named *OptionZero*. OptionZero incorporates an *option network* into MuZero, providing autonomous discovery of options through self-play games. Furthermore, we modify the dynamics network to provide environment transitions when using options, allowing searching deeper under the same simulation constraints. Empirical experiments conducted in 26 Atari games demonstrate that OptionZero outperforms MuZero, achieving a 131.58% improvement in mean human-normalized score. Our behavior analysis shows that OptionZero not only learns options but also acquires strategic skills tailored to different game characteristics. Our findings show promising directions for discovering and using options in planning. Our code is available at https://rlg.iis.sinica.edu.tw/papers/optionzero.

Reinforcement Learning · Planning

Po-Wei Huang, Pei-Chiun Peng, Hung Guei, Ti-Rong Wu

Planning with options -- a sequence of primitive actions -- has been shown effective in reinforcement learning within complex environments. Previous studies have focused on planning with predefined options or learned options through expert demonstration data.Inspired by MuZero, which learns superhuman heuristics without any human knowledge, we propose a novel approach, named *OptionZero*. OptionZero incorporates an *option network* into MuZero, providing autonomous discovery of options through self-play games. Furthermore, we modify the dynamics network to provide environment transitions when using options, allowing searching deeper under the same simulation constraints. Empirical experiments conducted in 26 Atari games demonstrate that OptionZero outperforms MuZero, achieving a 131.58% improvement in mean human-normalized score. Our behavior analysis shows that OptionZero not only learns options but also acquires strategic skills tailored to different game characteristics. Our findings show promising directions for discovering and using options in planning. Our code is available at https://rlg.iis.sinica.edu.tw/papers/optionzero.

Reinforcement Learning · Planning

Zhenfang Chen, Delin Chen, Rui Sun, Wenjun Liu, Chuang Gan

Large language models (LLMs) have demonstrated remarkable capabilities across a range of text-generation tasks. However, LLMs still struggle with problems requiring multi-step decision-making and environmental feedback, such as online shopping, scientific reasoning, and mathematical problem-solving. Unlike pure text data, collecting large-scale decision-making data is challenging. Moreover, many powerful LLMs are only accessible through APIs, which hinders their fine-tuning for agent tasks due to cost and complexity. To address LLM agents' limitations, we propose a framework that can automatically learn a reward model from the environment without human annotations. This model can be used to evaluate the action trajectories of LLM agents and provide heuristics for task planning. Specifically, our approach involves employing one LLM-based agent to navigate an environment randomly, generating diverse action trajectories. Subsequently, a separate LLM is leveraged to assign a task intent and synthesize a negative response alongside the correct response for each trajectory. These triplets (task intent, positive response, and negative response) are then utilized as training data to optimize a reward model capable of scoring action trajectories. This reward model can be integrated with LLM-based agents and various planning algorithms to enhance task-solving performance. The effectiveness and generalizability of our framework are demonstrated through evaluations conducted on different agent benchmarks. In conclusion, our proposed framework represents a significant advancement in enhancing LLM agents' decision-making capabilities. By automating the learning of reward models, we overcome the challenges of data scarcity and API limitations, potentially revolutionizing the application of LLMs in complex and interactive environments. This research paves the way for more sophisticated AI agents capable of tackling a wide range of real-world problems requiring multi-step decision-making.

Reinforcement Learning · Deep RL

Scott Fujimoto, Pierluca D'Oro, Amy Zhang, Yuandong Tian, Michael Rabbat

Reinforcement learning (RL) promises a framework for near-universal problem-solving. In practice however, RL algorithms are often tailored to specific benchmarks, relying on carefully tuned hyperparameters and algorithmic choices. Recently, powerful model-based RL methods have shown impressive general results across benchmarks but come at the cost of increased complexity and slow run times, limiting their broader applicability. In this paper, we attempt to find a unifying model-free deep RL algorithm that can address a diverse class of domains and problem settings. To achieve this, we leverage model-based representations that approximately linearize the value function, taking advantage of the denser task objectives used by model-based RL while avoiding the costs associated with planning or simulated trajectories. We evaluate our algorithm, MR.Q, on a variety of common RL benchmarks with a single set of hyperparameters and show a competitive performance against domain-specific and general baselines, providing a concrete step towards building general-purpose model-free deep RL algorithms.

Reinforcement Learning · Planning

Haofei Lu, Dongqi Han, Yifei Shen, Dongsheng Li

Diffusion models have recently shown significant potential in solving decision-making problems, particularly in generating behavior plans -- also known as diffusion planning. While numerous studies have demonstrated the impressive performance of diffusion planning, the mechanisms behind the key components of a good diffusion planner remain unclear and the design choices are highly inconsistent in existing studies. In this work, we address this issue through systematic empirical experiments on diffusion planning in an offline reinforcement learning (RL) setting, providing practical insights into the essential components of diffusion planning. We trained and evaluated over 6,000 diffusion models, identifying the critical components such as guided sampling, network architecture, action generation and planning strategy. We revealed that some design choices opposite to the common practice in previous work in diffusion planning actually lead to better performance, e.g., unconditional sampling with selection can be better than guided sampling and Transformer outperforms U-Net as denoising network. Based on these insights, we suggest a simple yet strong diffusion planning baseline that achieves state-of-the-art results on standard offline RL benchmarks. Code: https://github.com/Josh00-Lu/DiffusionVeteran.

Social Aspects · Everything Else

Jacob Morrison, Clara Na, Jared Fernandez, Tim Dettmers, Emma Strubell, Jesse Dodge

As the performance of artificial intelligence systems has dramatically increased, so too has the environmental impact of creating these systems. While many model developers release estimates of the power consumption and carbon emissions from the final training runs for their latest models, there is comparatively little transparency into the impact of model development, hardware manufacturing, and total water usage throughout. In this work, we estimate the real-world environmental impact of developing a series of language models, ranging from 20 million to 13 billion active parameters, trained on up to 5.6 trillion tokens each. When accounting for hardware manufacturing, model development, and our final training runs, we find that our series of models released **493 metric tons** of carbon emissions, equivalent to powering about 98 homes in the United States for one year, and consumed **2.769 million liters of water**, equivalent to about 24.5 years of water usage by a person in the United States, even though our data center is extremely water-efficient. We measure and report the environmental impact of our model development; to the best of our knowledge we are the first to do so for LLMs, and we find that model development, the impact of which is generally not disclosed by most model developers, amounted to **~50%** of that of training. By looking at detailed time series data for power consumption, we also find that power usage throughout training is not consistent, fluctuating between ~15% and ~85% of our hardware's maximum power draw, with negative implications for grid-scale planning as demand continues to grow. We close with a discussion on the continued difficulty of estimating the environmental impact of AI systems, and key takeaways for model developers and the public at large.

Reinforcement Learning · Deep RL

Yuhang Wang, Hanwei Guo, Sizhe Wang, Long Qian, Xuguang Lan

Model Predictive Control (MPC) has been demonstrated to be effective in continuous control tasks. When a world model and a value function are available, planning a sequence of actions ahead of time leads to a better policy. Existing methods typically obtain the value function and the corresponding policy in a model-free manner. However, we find that such an approach struggles with complex tasks, resulting in poor policy learning and inaccurate value estimation. To address this problem, we leverage the strengths of MPC itself. In this work, we introduce Bootstrapped Model Predictive Control (BMPC), a novel algorithm that performs policy learning in a bootstrapped manner. BMPC learns a network policy by imitating an MPC expert, and in turn, uses this policy to guide the MPC process. Combined with model-based TD-learning, our policy learning yields better value estimation and further boosts the efficiency of MPC. We also introduce a lazy reanalyze mechanism, which enables computationally efficient imitation learning. Our method achieves superior performance over prior works on diverse continuous control tasks. In particular, on challenging high-dimensional locomotion tasks, BMPC significantly improves data efficiency while also enhancing asymptotic performance and training stability, with comparable training time and smaller network sizes. Code is available at https://github.com/wertyuilife2/bmpc.

Applications · Robotics

Arjun Krishna, Edward Hu, Dinesh Jayaraman

A decision-making agent, such as a robot, must observe and react to any new task-relevant information that becomes available from its environment. We seek to study a fundamental scientific question: what value does sensory information hold to an agent at various moments in time during the execution of a task? Towards this, we empirically study agents of varying architectures, generated with varying policy synthesis approaches (imitation, RL, model-based control), on diverse robotics tasks. For each robotic agent, we characterize its regret in terms of performance degradation when state observations are withheld from it at various task states for varying lengths of time. We find that sensory information is surprisingly rarely task-critical in many commonly studied task setups. Task characteristics such as stochastic dynamics largely dictate the value of sensory information for a well-trained robot; policy architectures such as planning vs. reactive control generate more nuanced second-order effects. Further, sensing efficiency is curiously correlated with task proficiency: in particular, fully trained high-performing agents are more robust to sensor loss than novice agents early in their training. Overall, our findings characterize the tradeoffs between sensory information and task performance in practical sequential decision making tasks, and pave the way towards the design of more resource-efficient decision-making agents.

Theory · Reinforcement Learning and Planning

XiangCheng Zhang, Fang Kong, Baoxiang Wang, Shuai Li

Learning Markov decision processes (MDP) in an adversarial environment has been a challenging problem. The problem becomes even more challenging with function approximation since the underlying structure of the loss function and transition kernel are especially hard to estimate in a varying environment. In fact, the state-of-the-art results for linear adversarial MDP achieve a regret of $\tilde{\mathcal{O}}({K^{6/7}})$ ($K$ denotes the number of episodes), which admits a large room for improvement. In this paper, we propose a novel explore-exploit algorithm framework and investigate the problem with a new view, which reduces linear MDP into linear optimization by subtly setting the feature maps of the bandit arms of linear optimization. This new technique, under an exploratory assumption, yields an improved bound of $\tilde{\mathcal{O}}({K^{4/5}})$ for linear adversarial MDP without access to a transition simulator. The new view could be of independent interest for solving other MDP problems that possess a linear structure.

Deep Learning · Large Language Models

Jin Zhang, Flood Sung, Zhilin Yang, Yang Gao, Chongjie Zhang

In the field of large language model (LLM) post-training, the effectiveness of utilizing synthetic data generated by the LLM itself has been well-presented. However, a key question remains unaddressed: what essential information should such self-generated data encapsulate? Existing approaches only produce step-by-step problem solutions, and fail to capture the abstract meta-knowledge necessary for generalization across similar problems. Drawing insights from cognitive science, where humans employ high-level abstraction to simplify complex problems before delving into specifics, we introduce a novel self-training algorithm: LEarning to Plan before Answering (LEPA). LEPA trains the LLM to formulate anticipatory plans, which serve as abstract meta-knowledge for problem-solving, before engaging with the intricacies of problems. This approach not only outlines the solution generation path but also shields the LLM from the distraction of irrelevant details. During data generation, LEPA first crafts an anticipatory plan based on the problem, and then generates a solution that aligns with both the plan and the problem. LEPA refines the plan through self-reflection, aiming to acquire plans that are instrumental in yielding correct solutions. During model optimization, the LLM is trained to predict both the refined plans and the corresponding solutions. By efficiently extracting and utilizing the anticipatory plans, LEPA demonstrates remarkable superiority over conventional algorithms on various challenging natural language reasoning benchmarks.

Optimization · Optimization and Learning under Uncertainty

Aron Brenner, Rahman Khorramfar, Jennifer Sun, Saurabh Amin

Two-stage adaptive robust optimization (ARO) is a powerful approach for planning under uncertainty, balancing first-stage decisions with recourse decisions made after uncertainty is realized. To account for uncertainty, modelers typically define a simple uncertainty set over which potential outcomes are considered. However, classical methods for defining these sets unintentionally capture a wide range of unrealistic outcomes, resulting in overly-conservative and costly planning in anticipation of unlikely contingencies. In this work, we introduce AGRO, a solution algorithm that performs adversarial generation for two-stage adaptive robust optimization using a variational autoencoder. AGRO generates high-dimensional contingencies that are simultaneously adversarial and realistic, improving the robustness of first-stage decisions at a lower planning cost than standard methods. To ensure generated contingencies lie in high-density regions of the uncertainty distribution, AGRO defines a tight uncertainty set as the image of "latent" uncertainty sets under the VAE decoding transformation. Projected gradient ascent is then used to maximize recourse costs over the latent uncertainty sets by leveraging differentiable optimization methods. We demonstrate the cost-efficiency of AGRO by applying it to both a synthetic production-distribution problem and a real-world power system expansion setting. We show that AGRO outperforms the standard column-and-constraint algorithm by up to 1.8% in production-distribution planning and up to 8% in power system expansion.

Probabilistic Methods · Everything Else

Oussama Boussif, Léna Ezzine, Joseph Viviano, Michał Koziarski, Moksh Jain, Nikolay Malkin, Emmanuel Bengio, Rim Assouel, Yoshua Bengio

As trajectories sampled by policies used by reinforcement learning (RL) and generative flow networks (GFlowNets) grow longer, credit assignment and exploration become more challenging, and the long planning horizon hinders mode discovery and generalization.The challenge is particularly pronounced in entropy-seeking RL methods, such as generative flow networks, where the agent must learn to sample from a structured distribution and discover multiple high-reward states, each of which take many steps to reach.To tackle this challenge, we propose an approach to incorporate the discovery of action abstractions, or high-level actions, into the policy optimization process.Our approach involves iteratively extracting action subsequences commonly used across many high-reward trajectories and `chunking' them into a single action that is added to the action space.In empirical evaluation on synthetic and real-world environments, our approach demonstrates improved sample efficiency performance in discovering diverse high-reward objects, especially on harder exploration problems.We also observe that the abstracted high-order actions are potentially interpretable, capturing the latent structure of the reward landscape of the action space.This work provides a cognitively motivated approach to action abstraction in RL and is the first demonstration of hierarchical planning in amortized sequential sampling.

Reinforcement Learning · Batch/Offline

Baiting Luo, Ava Pettet, Aron Laszka, Abhishek Dubey, Ayan Mukhopadhyay

Sequential decision-making in high-dimensional continuous action spaces, particularly in stochastic environments, faces significant computational challenges. We explore this challenge in the traditional offline RL setting, where an agent must learn how to make decisions based on data collected through a stochastic behavior policy. We present \textit{Latent Macro Action Planner} (L-MAP), which addresses this challenge by learning a set of temporally extended macro-actions through a state-conditional Vector Quantized Variational Autoencoder (VQ-VAE), effectively reducing action dimensionality. L-MAP employs a (separate) learned prior model that acts as a latent transition model and allows efficient sampling of plausible actions. During planning, our approach accounts for stochasticity in both the environment and the behavior policy by using Monte Carlo tree search (MCTS). In offline RL settings, including stochastic continuous control tasks, L-MAP efficiently searches over discrete latent actions to yield high expected returns.Empirical results demonstrate that L-MAP maintains low decision latency despite increased action dimensionality. Notably, across tasks ranging from continuous control with inherently stochastic dynamics to high-dimensional robotic hand manipulation, L-MAP significantly outperforms existing model-based methods and performs on par with strong model-free actor-critic baselines, highlighting the effectiveness of the proposed approach in planning in complex and stochastic environments with high-dimensional action spaces.

Deep Learning · Other Representation Learning

Ziye Wang, Yiran Qin, Lin Zeng, Ruimao Zhang

Weather nowcasting is an essential task that involves predicting future radar echo sequences based on current observations, offering significant benefits for disaster management, transportation, and urban planning. Current prediction methods are limited by training and storage efficiency, mainly focusing on 2D spatial predictions at specific altitudes. Meanwhile, 3D volumetric predictions at each timestamp remain largely unexplored. To address such a challenge, we introduce a comprehensive framework for 3D radar sequence prediction in weather nowcasting, using the newly proposed SpatioTemporal Coherent Gaussian Splatting (STC-GS) for dynamic radar representation and GauMamba for efficient and accurate forecasting. Specifically, rather than relying on a 4D Gaussian for dynamic scene reconstruction, STC-GS optimizes 3D scenes at each frame by employing a group of Gaussians while effectively capturing their movements across consecutive frames. It ensures consistent tracking of each Gaussian over time, making it particularly effective for prediction tasks. With the temporally correlated Gaussian groups established, we utilize them to train GauMamba, which integrates a memory mechanism into the Mamba framework. This allows the model to learn the temporal evolution of Gaussian groups while efficiently handling a large volume of Gaussian tokens. As a result, it achieves both efficiency and accuracy in forecasting a wide range of dynamic meteorological radar signals. The experimental results demonstrate that our STC-GS can efficiently represent 3D radar sequences with over $16\times$ higher spatial resolution compared with the existing 3D representation methods, while GauMamba outperforms state-of-the-art methods in forecasting a broad spectrum of high-dynamic weather conditions.

Deep Learning · Other Representation Learning

Ziye Wang, Yiran Qin, Lin Zeng, Ruimao Zhang

Weather nowcasting is an essential task that involves predicting future radar echo sequences based on current observations, offering significant benefits for disaster management, transportation, and urban planning. Current prediction methods are limited by training and storage efficiency, mainly focusing on 2D spatial predictions at specific altitudes. Meanwhile, 3D volumetric predictions at each timestamp remain largely unexplored. To address such a challenge, we introduce a comprehensive framework for 3D radar sequence prediction in weather nowcasting, using the newly proposed SpatioTemporal Coherent Gaussian Splatting (STC-GS) for dynamic radar representation and GauMamba for efficient and accurate forecasting. Specifically, rather than relying on a 4D Gaussian for dynamic scene reconstruction, STC-GS optimizes 3D scenes at each frame by employing a group of Gaussians while effectively capturing their movements across consecutive frames. It ensures consistent tracking of each Gaussian over time, making it particularly effective for prediction tasks. With the temporally correlated Gaussian groups established, we utilize them to train GauMamba, which integrates a memory mechanism into the Mamba framework. This allows the model to learn the temporal evolution of Gaussian groups while efficiently handling a large volume of Gaussian tokens. As a result, it achieves both efficiency and accuracy in forecasting a wide range of dynamic meteorological radar signals. The experimental results demonstrate that our STC-GS can efficiently represent 3D radar sequences with over $16\times$ higher spatial resolution compared with the existing 3D representation methods, while GauMamba outperforms state-of-the-art methods in forecasting a broad spectrum of high-dynamic weather conditions.