Related papers: MolMem: Memory-Augmented Agentic Reinforcement Lea…

LLM agents that operate over long context depend on external memory to accumulate knowledge over time. However, existing methods typically store each observation as a single deterministic conclusion (e.g., inferring "API~X failed" from…

Most machine learning models for molecular property prediction rely on a single molecular representation (either a sequence, a graph, or a 3D structure) and treat molecular geometry as static. We present MolFM-Lite, a multi-modal model that…

Students have a limited time to study and are typically ineffective at allocating study time. Machine-directed study strategies that identify which items need reinforcement and dictate the spacing of repetition have been shown to help…

Simultaneously optimizing multiple, frequently conflicting, molecular properties is a key bottleneck in the development of novel therapeutics. Although a promising approach, the efficacy of multi-task learning is often compromised by…

Many real-world problems (e.g., resource management, autonomous driving, drug discovery) require optimizing multiple, conflicting objectives. Multi-objective reinforcement learning (MORL) extends classic reinforcement learning to handle…

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical…

Active learning (AL) is a promising ML paradigm that has the potential to parse through large unlabeled data and help reduce annotation cost in domains where labeling data can be prohibitive. Recently proposed neural network based AL…

Multi-Agent Experience Replay (MER) is a key component of off-policy reinforcement learning~(RL) algorithms. By remembering and reusing experiences from the past, experience replay significantly improves the stability of RL algorithms and…

Recently, Multi-modal Large Language Models (MLLMs) have shown remarkable effectiveness for multi-modal tasks due to their abilities to generate and understand cross-modal data. However, processing long sequences of visual tokens extracted…

Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…

Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated,…

Real-world sequential decision making problems commonly involve partial observability, which requires the agent to maintain a memory of history in order to infer the latent states, plan and make good decisions. Coping with partial…

Precise robot manipulation is critical for fine-grained applications such as chemical and biological experiments, where even small errors (e.g., reagent spillage) can invalidate an entire task. Existing approaches often rely on…

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Deep Reinforcement Learning (RL) is remarkably effective in addressing sequential resource allocation problems in domains such as healthcare, public policy, and resource management. However, deep RL policies often lack transparency and…

Ordinal learning (OL) is a type of machine learning models with broad utility in health care applications such as diagnosis of different grades of a disease (e.g., mild, modest, severe) and prediction of the speed of disease progression…

Retrieval-Augmented Generation (RAG) enhances Large Language Models (LLMs) by retrieving relevant memories from an external database. However, existing RAG methods typically organize all memories in a whole database, potentially limiting…

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (LLEMA), a unified framework that couples the…

In offline reinforcement learning (RL), the goal is to learn a highly rewarding policy based solely on a dataset of historical interactions with the environment. The ability to train RL policies offline can greatly expand the applicability…

Despite their remarkable capabilities, Large Language Models (LLMs) struggle to effectively leverage historical interaction information in dynamic and complex environments. Memory systems enable LLMs to move beyond stateless interactions by…