相关论文: Guiding Evolutionary Molecular Design: Adding Rein…

The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…

Is there a unified model for generating molecules considering different conditions, such as binding pockets and chemical properties? Although target-aware generative models have made significant advances in drug design, they do not consider…

Reinforcement learning (RL) -- algorithms that teach artificial agents to interact with environments by maximising reward signals -- has achieved significant success in recent years. These successes have been facilitated by advances in…

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…

Flocking is a very challenging problem in a multi-agent system; traditional flocking methods also require complete knowledge of the environment and a precise model for control. In this paper, we propose Evolutionary Multi-Agent…

We introduce RoboMorph, an automated approach for generating and optimizing modular robot designs using large language models (LLMs) and evolutionary algorithms. Each robot design is represented by a structured grammar, and we use LLMs to…

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

Feature selection removes redundant features to enhanc performance and computational efficiency in downstream tasks. Existing works often struggle to capture complex feature interactions and adapt to diverse scenarios. Recent advances in…

During the training phase of machine learning (ML) models, it is usually necessary to configure several hyperparameters. This process is computationally intensive and requires an extensive search to infer the best hyperparameter set for the…

Decoding-based regression, which reformulates regression as a sequence generation task, has emerged as a promising paradigm of applying large language models for numerical prediction. However, its progress is hindered by the misalignment…

Language model (LM) agents have gained significant attention for their ability to autonomously complete tasks through interactions with environments, tools, and APIs. LM agents are primarily built with prompt engineering or supervised…

Reinforcement learning (RL) is a powerful machine learning technique that enables an intelligent agent to learn an optimal policy that maximizes the cumulative rewards in sequential decision making. Most of methods in the existing…

LLM-based agents depend on effective tool-use policies to solve complex tasks, yet optimizing these policies remains challenging due to delayed supervision and the difficulty of credit assignment in long-horizon trajectories. Existing…

Reinforcement Learning (RL) has emerged as a highly effective technique for addressing various scientific and applied problems. Despite its success, certain complex tasks remain challenging to be addressed solely with a single model and…

In real-world reinforcement learning applications the learner's observation space is ubiquitously high-dimensional with both relevant and irrelevant information about the task at hand. Learning from high-dimensional observations has been…

Multimodal representation is crucial for E-commerce tasks such as identical product retrieval. Large representation models (e.g., VLM2Vec) demonstrate strong multimodal understanding capabilities, yet they struggle with fine-grained…

Visual-language models (VLMs) excel at data mappings, but real-world document heterogeneity and unstructuredness disrupt the consistency of cross-modal embeddings. Recent late-interaction methods enhance image-text alignment through…

Evolutionary Reinforcement Learning (ERL), training the Reinforcement Learning (RL) policies with Evolutionary Algorithms (EAs), have demonstrated enhanced exploration capabilities and greater robustness than using traditional policy…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.…