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By formulating data samples' formation as a Markov denoising process, diffusion models achieve state-of-the-art performances in a collection of tasks. Recently, many variants of diffusion models have been proposed to enable controlled…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

De novo molecular design has facilitated the exploration of large chemical space to accelerate drug discovery. Structure-based de novo method can overcome the data scarcity of active ligands by incorporating drug-target interaction into…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Diffusion models have emerged as powerful tools for 3D medical image generation, yet bridging the gap between standard training objectives and clinical relevance remains a challenge. This paper presents a method to enhance 3D diffusion…

Diffusion models excel at modeling complex data distributions, including those of images, proteins, and small molecules. However, in many cases, our goal is to model parts of the distribution that maximize certain properties: for example,…

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with…

Generating physically realistic 3D molecular structures remains a core challenge in molecular generative modeling. While diffusion models equipped with equivariant neural networks have made progress in capturing molecular geometries, they…

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) struggles to scale to large, combinatorial action spaces common in many real-world problems. This paper introduces a novel framework for training discrete diffusion models as highly effective policies in these…

Predict-then-Optimize (PTO) pipelines are widely employed in computing and networked systems, where Machine Learning (ML) models are used to predict critical contextual information for downstream decision-making tasks such as cloud LLM…

Robustness to modeling errors and uncertainties remains a central challenge in reinforcement learning (RL). In this work, we address this challenge by leveraging diffusion models to train robust RL policies. Diffusion models have recently…

Reinforcement Learning (RL) is emerging as tool for tackling complex control and decision-making problems. However, in high-risk environments such as healthcare, manufacturing, automotive or aerospace, it is often challenging to bridge the…

Aligning generative diffusion models with human preferences via reinforcement learning (RL) is critical yet challenging. Most existing algorithms are often vulnerable to reward hacking, such as quality degradation, over-stylization, or…

Diffusion models are a class of flexible generative models trained with an approximation to the log-likelihood objective. However, most use cases of diffusion models are not concerned with likelihoods, but instead with downstream objectives…

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a target protein are intuition-driven, hampered by slow iterative…

Text-to-image diffusion models are a class of deep generative models that have demonstrated an impressive capacity for high-quality image generation. However, these models are susceptible to implicit biases that arise from web-scale…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

Automating molecular design using deep reinforcement learning (RL) holds the promise of accelerating the discovery of new chemical compounds. Existing approaches work with molecular graphs and thus ignore the location of atoms in space,…

Unmanned Aerial Vehicles (UAVs) are increasingly adopted in modern communication networks. However, challenges in decision-making and digital modeling continue to impede their rapid advancement. Reinforcement Learning (RL) algorithms face…