Related papers: Offline Materials Optimization with CliqueFlowmer

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

Multi-objective optimization (MOO) arises in many real-world applications where trade-offs between competing objectives must be carefully balanced. In the offline setting, where only a static dataset is available, the main challenge is…

We study offline Reinforcement Learning in large infinite-horizon discounted Markov Decision Processes (MDPs) when the reward and transition models are linearly realizable under a known feature map. Starting from the classic linear-program…

One potential future for the next generation of smart grids is the use of decentralized optimization algorithms and secured communications for coordinating renewable generation (e.g., wind/solar), dispatchable devices (e.g.,…

We consider the problem of offline reinforcement learning with model-based control, whose goal is to learn a dynamics model from the experience replay and obtain a pessimism-oriented agent under the learned model. Current model-based…

Accurately predicting turbulent flows remains a central challenge in fluid dynamics due to their high dimensionality and intrinsic nonlinearity. Recent developments in quantum algorithms and machine learning offer new opportunities for…

Flow-based generative models provide strong unconditional priors for inverse problems, but guiding their dynamics for conditional generation remains challenging. Recent work casts training-free conditional generation in flow models as an…

Artificial intelligence techniques are considered an effective means to accelerate flow field simulations. However, current deep learning methods struggle to achieve generalization to flow field resolutions while ensuring computational…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the…

Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…

The growing demand for real-time processing tasks is driving the need for multi-model inference pipelines on edge devices. However, cost-effectively deploying these pipelines while optimizing Quality of Service (QoS) and costs poses…

Data-driven material models have many advantages over classical numerical approaches, such as the direct utilization of experimental data and the possibility to improve performance of predictions when additional data is available. One…

Federated learning is an important framework in modern machine learning that seeks to integrate the training of learning models from multiple users, each user having their own local data set, in a way that is sensitive to data privacy and…

Recent work has proposed machine learning (ML) approaches as fast surrogates for solving AC optimal power flow (AC-OPF), with claims of significant speed-ups and high accuracy. In this paper, we revisit these claims through a systematic…

The challenge of discovering new molecules with desired properties is crucial in domains like drug discovery and material design. Recent advances in deep learning-based generative methods have shown promise but face the issue of sample…

Traditional drug discovery programs are being transformed by the advent of machine learning methods. Among these, Generative AI methods (GM) have gained attention due to their ability to design new molecules and enhance specific properties…

We present mlrMBO, a flexible and comprehensive R toolbox for model-based optimization (MBO), also known as Bayesian optimization, which addresses the problem of expensive black-box optimization by approximating the given objective function…

Diffusion models have shown promising capabilities in trajectory generation for planning in offline reinforcement learning (RL). However, conventional diffusion-based planning methods often fail to account for the fact that generating…

Robust beamforming design under imperfect channel state information (CSI) is a fundamental challenge in multiuser multiple-input multiple-output (MU-MIMO) systems, particularly when the channel estimation error statistics are unknown.…