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

Non--Contact Atomic Force Microscopy with CO--functionalized metal tips (referred to as HR-AFM) provides access to the internal structure of individual molecules adsorbed on a surface with totally unprecedented resolution. Previous works…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top…

In robot manipulation, Reinforcement Learning (RL) often suffers from low sample efficiency and uncertain convergence, especially in large observation and action spaces. Foundation Models (FMs) offer an alternative, demonstrating promise in…

Mixture-of-Experts (MoE) has emerged as an effective approach to reduce the computational overhead of Transformer architectures by sparsely activating a subset of parameters for each token while preserving high model capacity. This paradigm…

Reinforcement learning has become the central approach for language models (LMs) to learn from environmental reward or feedback. In practice, the environmental feedback is usually sparse and delayed. Learning from such signals is…

The hallmark of human intelligence is the self-evolving ability to master new skills by learning from past experiences. However, current AI agents struggle to emulate this self-evolution: fine-tuning is computationally expensive and prone…

Self-supervised representation learning has achieved remarkable success in recent years. By subverting the need for supervised labels, such approaches are able to utilize the numerous unlabeled images that exist on the Internet and in…

The intertwined processes of learning and evolution in complex environmental niches have resulted in a remarkable diversity of morphological forms. Moreover, many aspects of animal intelligence are deeply embodied in these evolved…

Reinforcement learning (RL) is a powerful machine learning technique that has been successfully applied to a wide variety of problems. However, it can be unpredictable and produce suboptimal results in complicated learning environments.…

Combining large language models with evolutionary computation algorithms represents a promising research direction leveraging the remarkable generative and in-context learning capabilities of LLMs with the strengths of evolutionary…

Model-driven engineering problems often require complex model transformations (MTs), i.e., MTs that are chained in extensive sequences. Pertinent examples of such problems include model synchronization, automated model repair, and design…

Meta-learning is a line of research that develops the ability to leverage past experiences to efficiently solve new learning problems. Meta-Reinforcement Learning (meta-RL) methods demonstrate a capability to learn behaviors that…

In this paper, we try to improve exploration in Blackbox methods, particularly Evolution strategies (ES), when applied to Reinforcement Learning (RL) problems where intermediate waypoints/subgoals are available. Since Evolutionary…

Learning generalist embodied agents, able to solve multitudes of tasks in different domains is a long-standing problem. Reinforcement learning (RL) is hard to scale up as it requires a complex reward design for each task. In contrast,…

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…

Molecule representation learning (MRL) methods aim to embed molecules into a real vector space. However, existing SMILES-based (Simplified Molecular-Input Line-Entry System) or GNN-based (Graph Neural Networks) MRL methods either take…

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D…

Reinforcement learning with verifiable rewards (RLVR) has demonstrated superior performance in enhancing the reasoning capability of large language models (LLMs). However, this accuracy-oriented learning paradigm often suffers from entropy…

Achieving robust performance is crucial when applying deep reinforcement learning (RL) in safety critical systems. Some of the state of the art approaches try to address the problem with adversarial agents, but these agents often require…