相关论文: State Predictive Information Bottleneck

The Information Bottleneck (IB) framework is a general characterization of optimal representations obtained using a principled approach for balancing accuracy and complexity. Here we present a new framework, the Dual Information Bottleneck…

Machine learned interaction potentials (MLIPs) have become a critical component of large-scale, high-quality simulations for a range of chemical and biochemical systems. Yet, despite their in-distribution accuracy, molecular dynamics…

The vast majority of natural sensory data is temporally redundant. Video frames or audio samples which are sampled at nearby points in time tend to have similar values. Typically, deep learning algorithms take no advantage of this…

Pre-trained language models (PLMs) have recently shown great success in text representation field. However, the high computational cost and high-dimensional representation of PLMs pose significant challenges for practical applications. To…

Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…

Physics perception very often faces the problem that only limited data or partial measurements on the scene are available. In this work, we propose a strategy to learn the full state of sloshing liquids from measurements of the free…

Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art…

Engineering simulators used for steady-state multiphase pipe flows are commonly utilized to predict pressure drop. Such simulators are typically based on either empirical correlations or first-principles mechanistic models. The simulators…

Variational dimensionality reduction methods are widely used for their accuracy, generative capabilities, and robustness. We introduce a unifying framework that generalizes both such as traditional and state-of-the-art methods. The…

This study aims to build a pre-trained Graph Neural Network (GNN) model on molecules without human annotations or prior knowledge. Although various attempts have been proposed to overcome limitations in acquiring labeled molecules, the…

It is well known that numerical simulations of high-speed reacting flows, in the framework of state-to-state formulations, are the most detailed but also often prohibitively computationally expensive. In this work, we start to investigate…

Signet ring cells (SRCs), associated with a high propensity for peripheral metastasis and poor prognosis, critically influence surgical decision-making and outcome prediction. However, their detection remains challenging even for…

Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…

Differentiable environments have heralded new possibilities for learning control policies by offering rich differentiable information that facilitates gradient-based methods. In comparison to prevailing model-free reinforcement learning…

Catastrophic forgetting remains a fundamental challenge in continual learning, in which models often forget previous knowledge when fine-tuned on a new task. This issue is especially pronounced in class incremental learning (CIL), which is…

Many robot manipulation skills can be represented with deterministic characteristics and there exist efficient techniques for learning parameterized motor plans for those skills. However, one of the active research challenge still remains…

Scientific Machine Learning is transforming traditional engineering industries by enhancing the efficiency of existing technologies and accelerating innovation, particularly in modeling chemical reactions. Despite recent advancements, the…

In real-world recommendation scenarios, users typically engage with platforms through multiple types of behavioral interactions. Multi-behavior recommendation algorithms aim to leverage various auxiliary user behaviors to enhance prediction…

To analyze high-dimensional systems, many fields in science and engineering rely on high-level descriptions, sometimes called "macrostates," "coarse-grainings," or "effective theories". Examples of such descriptions include the…

This paper considers Safe Policy Improvement (SPI) in Batch Reinforcement Learning (Batch RL): from a fixed dataset and without direct access to the true environment, train a policy that is guaranteed to perform at least as well as the…