Related papers: Guiding Evolutionary Molecular Design: Adding Rein…

Reinforcement fine-tuning played an instrumental role in enhancing the instruction-following and reasoning abilities of large language models. In this work, we employ reinforcement fine-tuning for materials design, in which discriminative…

Combinatorial optimization problems are notoriously challenging due to their discrete structure and exponentially large solution space. Recent advances in deep reinforcement learning (DRL) have enabled the learning heuristics directly from…

We present an open-source Python framework for NeuroEvolution Optimization with Reinforcement Learning (NEORL) developed at the Massachusetts Institute of Technology. NEORL offers a global optimization interface of state-of-the-art…

Recent Multimodal Large Language Models (MLLMs) have demonstrated strong performance on vision-language understanding tasks, yet their inference efficiency is often hampered by the large number of visual tokens, particularly in…

Reinforcement Learning (RL) has shown remarkable progress in simulation environments, yet its application to real-world robotic tasks remains limited due to challenges in exploration and generalization. To address these issues, we introduce…

Throughout long history, natural species have learned to survive by evolving their physical structures adaptive to the environment changes. In contrast, current reinforcement learning (RL) studies mainly focus on training an agent with a…

Reinforcement learning (RL) has been effective for post-training autoregressive (AR) language models, but extending these methods to diffusion language models (DLMs) is challenging due to intractable sequence-level likelihoods. Existing…

This study introduces the P5 model - a foundational method that utilizes reinforcement learning (RL) to augment control, effectiveness, and scalability in molecular dynamics simulations (MD). Our innovative strategy optimizes the sampling…

De novo drug design is a pivotal issue in pharmacology and a new area of focus in AI for science research. A central challenge in this field is to generate molecules with specific properties while also producing a wide range of diverse…

This tutorial provides a comprehensive survey of methods for fine-tuning diffusion models to optimize downstream reward functions. While diffusion models are widely known to provide excellent generative modeling capability, practical…

Reinforcement learning (RL) algorithms aim to learn optimal decisions in unknown environments through experience of taking actions and observing the rewards gained. In some cases, the environment is not influenced by the actions of the RL…

Recently, evolutionary reinforcement learning has obtained much attention in various domains. Maintaining a population of actors, evolutionary reinforcement learning utilises the collected experiences to improve the behaviour policy through…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Deep Reinforcement Learning (Deep RL) and Evolutionary Algorithms (EA) are two major paradigms of policy optimization with distinct learning principles, i.e., gradient-based v.s. gradient-free. An appealing research direction is integrating…

Machine learning model development and optimisation can be a rather cumbersome and resource-intensive process. Custom models are often more difficult to build and deploy, and they require infrastructure and expertise which are often costly…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Reinforcement learning (RL) solves sequential decision-making problems via a trial-and-error process interacting with the environment. While RL achieves outstanding success in playing complex video games that allow huge trial-and-error,…

The success of Transformers lies in their ability to improve inference through two complementary strategies: the permanent refinement of model parameters via in-weight learning (IWL), and the ephemeral modulation of inferences via…

Rapid online adaptation to changing tasks is an important problem in machine learning and, recently, a focus of meta-reinforcement learning. However, reinforcement learning (RL) algorithms struggle in POMDP environments because the state of…

Evolutionary algorithms (EA), a class of stochastic search methods based on the principles of natural evolution, have received widespread acclaim for their exceptional performance in various real-world optimization problems. While…