相关论文: Multi-Fidelity Active Learning with GFlowNets

Reinforcement Learning (RL) algorithms aim to learn an optimal policy by iteratively sampling actions to learn how to maximize the total expected return, $R(x)$. GFlowNets are a special class of algorithms designed to generate diverse…

Operator learning frameworks, because of their ability to learn nonlinear maps between two infinite dimensional functional spaces and utilization of neural networks in doing so, have recently emerged as one of the more pertinent areas in…

Discovering novel materials can be greatly accelerated by iterative machine learning-informed proposal of candidates---active learning. However, standard \emph{global-scope error} metrics for model quality are not predictive of discovery…

Generative Flow Networks for continuous scenarios (CFlowNets) have shown promise in solving sequential decision-making tasks by learning stochastic policies using a flow and a retrieval network. Despite their demonstrated efficiency…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

Active learning as a paradigm in deep learning is especially important in applications involving intricate perception tasks such as object detection where labels are difficult and expensive to acquire. Development of active learning methods…

Black-box optimization refers to the optimization problem whose objective function and/or constraint sets are either unknown, inaccessible, or non-existent. In many applications, especially with the involvement of humans, the only way to…

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have recently emerged as a promising framework for learning stochastic policies that generate high-quality and diverse objects proportionally to their rewards.…

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…

Generative flow networks (GFlowNets) are a family of algorithms that learn a generative policy to sample discrete objects $x$ with non-negative reward $R(x)$. Learning objectives guarantee the GFlowNet samples $x$ from the target…

Various health-care applications such as assisted living, fall detection etc., require modeling of user behavior through Human Activity Recognition (HAR). HAR using mobile- and wearable-based deep learning algorithms have been on the rise…

Deep learning is emerging as an effective tool in drug discovery, with potential applications in both predictive and generative models. Generative Flow Networks (GFlowNets/GFNs) are a recently introduced method recognized for the ability to…

Learning functions with high-dimensional outputs is critical in many applications, such as physical simulation and engineering design. However, collecting training examples for these applications is often costly, e.g. by running numerical…

Vision-Language Models (VLMs) have recently shown promising advancements in sequential decision-making tasks through task-specific fine-tuning. However, common fine-tuning methods, such as Supervised Fine-Tuning (SFT) and Reinforcement…

Operator learning for complex nonlinear systems is increasingly common in modeling multi-physics and multi-scale systems. However, training such high-dimensional operators requires a large amount of expensive, high-fidelity data, either…

The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the probability of generating an object is proportional to a given reward function. Its effectiveness has…

The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

This work introduces a novel blackbox optimization algorithm for computationally expensive constrained multi-fidelity problems. When applying a direct search method to such problems, the scarcity of feasible points may lead to numerous…