相关论文: C-MORAL: Controllable Multi-Objective Molecular Op…

We introduce Robust Multi-Objective Decoding (RMOD), a novel inference-time algorithm that robustly aligns Large Language Models (LLMs) to multiple human objectives (e.g., instruction-following, helpfulness, safety) by maximizing the…

Multi-objective reinforcement learning (MORL) approaches have emerged to tackle many real-world problems with multiple conflicting objectives by maximizing a joint objective function weighted by a preference vector. These approaches find…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology. We introduce in this paper an efficient training-free…

Reinforcement learning (RL) has emerged as a powerful approach for tackling complex problems. The recent introduction of multi-objective reinforcement learning (MORL) has further expanded the scope of RL by enabling agents to make…

Solving multi-objective optimization problems is important in various applications where users are interested in obtaining optimal policies subject to multiple, yet often conflicting objectives. A typical approach to obtain optimal policies…

Molecular optimization is a key challenge in drug discovery and material science domain, involving the design of molecules with desired properties. Existing methods focus predominantly on single-property optimization, necessitating…

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains…

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

Multi-objective reinforcement learning (MORL) is a structured approach for optimizing tasks with multiple objectives. However, it often relies on pre-defined reward functions, which can be hard to design for balancing conflicting goals and…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

Optimizing the consolidation process in container-based fulfillment centers requires trading off competing objectives such as processing speed, resource usage, and space utilization while adhering to a range of real-world operational…

Multi-objective reinforcement learning (MORL) is a relatively new field which builds on conventional Reinforcement Learning (RL) to solve multi-objective problems. One of common algorithm is to extend scalar value Q-learning by using vector…

Robot co-design, jointly optimizing morphology and control policy, remains a longstanding challenge in the robotics community, where many promising robots have been developed. However, a key limitation lies in its tendency to converge to…

Recent advances in large language models (LLMs) have broadened their applicability across diverse tasks, yet specialized domains still require targeted post training. Among existing methods, Group Relative Policy Optimization (GRPO) stands…

Predicting cancer treatment outcomes requires models that are both accurate and interpretable, particularly in the presence of heterogeneous clinical data. While large language models (LLMs) have shown strong performance in biomedical NLP,…

Multi-objective reinforcement learning (MORL) is an extension of ordinary, single-objective reinforcement learning (RL) that is applicable to many real-world tasks where multiple objectives exist without known relative costs. We study the…

Multi-Objective Reinforcement Learning (MORL) aims to learn a set of policies that optimize trade-offs between multiple, often conflicting objectives. MORL is computationally more complex than single-objective RL, particularly as the number…

Large language models are increasingly influencing human moral decisions, yet current approaches focus primarily on evaluating rather than actively steering their moral decisions. We formulate this as an out-of-distribution moral alignment…

Lead optimization in drug discovery requires improving therapeutic properties while ensuring that molecular modifications correspond to feasible synthetic routes. Existing approaches either prioritize property scores without enforcing…