相关论文: Multi-Fidelity Active Learning with GFlowNets

Gravitational lensing is one of the most powerful probes of dark matter, yet creating high-fidelity lensed images at scale remains a bottleneck. Existing tools rely on ray-tracing or forward-modeling pipelines that, while precise, are…

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…

Active learning is an important technology for automated machine learning systems. In contrast to Neural Architecture Search (NAS) which aims at automating neural network architecture design, active learning aims at automating training data…

The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate…

Current Deep Neural Networks are vulnerable to adversarial examples, which alter their predictions by adding carefully crafted noise. Since human eyes are robust to such inputs, it is possible that the vulnerability stems from the standard…

Many applications, such as in physical simulation and engineering design, demand we estimate functions with high-dimensional outputs. The training examples can be collected with different fidelities to allow a cost/accuracy trade-off. In…

Quantum computing presents a promising alternative for the direct simulation of quantum systems with the potential to explore chemical problems beyond the capabilities of classical methods. However, current quantum algorithms are…

Active Learning (AL) techniques have proven to be highly effective in reducing data labeling costs across a range of machine learning tasks. Nevertheless, one known challenge of these methods is their potential to introduce unfairness…

We propose AffordanceNet, a new deep learning approach to simultaneously detect multiple objects and their affordances from RGB images. Our AffordanceNet has two branches: an object detection branch to localize and classify the object, and…

Deep active learning aims to reduce the annotation cost for the training of deep models, which is notoriously data-hungry. Until recently, deep active learning methods were ineffectual in the low-budget regime, where only a small number of…

Multi fidelity Bayesian optimization (MFBO) leverages experimental and or computational data of varying quality and resource cost to optimize towards desired maxima cost effectively. This approach is particularly attractive for chemical…

The rise of Large Language Models (LLMs) has boosted the use of Few-Shot Learning (FSL) methods in natural language processing, achieving acceptable performance even when working with limited training data. The goal of FSL is to effectively…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g.,…

Reasoning is a fundamental substrate for solving novel and complex problems. Deliberate efforts in learning and developing frameworks around System 2 reasoning have made great strides, yet problems of sufficient complexity remain largely…

The automated mining of predictive signals, or alphas, is a central challenge in quantitative finance. While Reinforcement Learning (RL) has emerged as a promising paradigm for generating formulaic alphas, existing frameworks are…

In the complex domain of microfluidics systems, analysing fluid flow patterns through random-shaped circular microchannels is significantly challenging task. Conventional approach of solving such problems using computational fluid dynamics…

Generative Flow Networks (GFlowNets) have shown promising potential to generate high-scoring candidates with probability proportional to their rewards. As existing GFlowNets freely explore in state space, they encounter significant…

The Deep Learning revolution has enabled groundbreaking achievements in recent years. From breast cancer detection to protein folding, deep learning algorithms have been at the core of very important advancements. However, these modern…

Generative Flow Networks (GFlowNets) are a family of probabilistic generative models that learn to sample compositional objects proportional to their rewards. One big challenge of GFlowNets is training them effectively when dealing with…

Active learning is of great interest for many practical applications, especially in industry and the physical sciences, where there is a strong need to minimize the number of costly experiments necessary to train predictive models. However,…