相关论文: The Automated Discovery of Kinetic Rate Models -- …

The industrialization of catalytic processes hinges on the availability of reliable kinetic models for design, optimization, and control. Traditional mechanistic models demand extensive domain expertise, while many data-driven approaches…

Automated model discovery is the process of automatically searching and identifying the most appropriate model for a given dataset over a large combinatorial search space. Existing approaches, however, often face challenges in balancing the…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

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…

Identifying dynamical systems characterized by nonlinear parameters presents significant challenges in deriving mathematical models that enhance understanding of physics. Traditional methods, such as Sparse Identification of Nonlinear…

Recent advances in generative AI have accelerated the discovery of novel chemicals and materials. However, scaling these discoveries to industrial production remains a major bottleneck due to the synthesis gap -- the need to develop…

The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…

Molecular property prediction and generative design via deep learning models has been the subject of intense research given its potential to accelerate development of new, high-performance materials. More recently, these workflows have been…

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

Agentic systems for drug discovery have demonstrated autonomous synthesis planning, literature mining, and molecular design. We ask how well they generalize. Evaluating six frameworks against 15 task classes drawn from peptide therapeutics,…

Discovering governing equations from observational data remains a fundamental challenge in scientific modeling, particularly when the underlying mathematical structure is unknown. Traditional sparse identification methods like SINDy excel…

Predicting clinical outcomes from medical images using quantitative features (``radiomics'') requires many method design choices, Currently, in new clinical applications, finding the optimal radiomics method out of the wide range of methods…

The ``black-box'' nature of deep learning models presents a significant barrier to their adoption for scientific discovery, where interpretability is paramount. This challenge is especially pronounced in discovering the governing equations…

Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

In the framework of solid mechanics, the task of deriving material parameters from experimental data has recently re-emerged with the progress in full-field measurement capabilities and the renewed advances of machine learning. In this…

Large Language Models (LLMs) have advanced Automated Heuristic Design (AHD) in combinatorial optimization (CO) in the past few years. However, existing discovery pipelines often require extensive manual trial-and-error or reliance on domain…

High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…

Research in modern data-driven dynamical systems is typically focused on the three key challenges of high dimensionality, unknown dynamics, and nonlinearity. The dynamic mode decomposition (DMD) has emerged as a cornerstone for modeling…

Current human motion synthesis frameworks rely on global action descriptions, creating a modality gap that limits both motion understanding and generation capabilities. A single coarse description, such as run, fails to capture details such…