相关论文: SoDaDE: Solvent Data-Driven Embeddings with Small …

While human technology is ruled by determinism, biological systems exploit a subtle balance of control and stochasticity. This balance, evident in the morphogenesis of textural patterns imprinted on leaves, fur or skin can help hierarchize…

In general, large datasets enable deep learning models to perform with good accuracy and generalizability. However, massive high-fidelity simulation datasets (from molecular chemistry, astrophysics, computational fluid dynamics (CFD), etc.…

Learning shared representations is a primary area of multimodal representation learning. The current approaches to achieve a shared embedding space rely heavily on paired samples from each modality, which are significantly harder to obtain…

As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

With the advent of modern data collection and storage technologies, data-driven approaches have been developed for discovering the governing partial differential equations (PDE) of physical problems. However, in the extant works the model…

Real-time identification and quantification of greenhouse-gas emissions under transient atmospheric conditions is a critical challenge in environmental monitoring. We introduce a spatio-temporal inversion framework that embeds a…

This paper introduces a representative-based approach for distributed learning that transforms multiple raw data points into a virtual representation. Unlike traditional distributed learning methods such as Federated Learning, which do not…

Large-scale numerical simulations often produce high-dimensional gridded data that is challenging to process for downstream applications. A prime example is numerical weather prediction, where atmospheric processes are modeled using…

The use of machine learning in chemistry has become a common practice. At the same time, despite the success of modern machine learning methods, the lack of data limits their use. Using a transfer learning methodology can help solve this…

Deep eutectic solvents (DESs) have gained attention in recent years as attractive alternatives to traditional solvents. There is a growing number of publications dealing with the thermodynamic modeling of DESs highlighting the importance of…

Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular foundation models provide a promising direction by learning…

The field of visual representation learning has seen explosive growth in the past years, but its benefits in robotics have been surprisingly limited so far. Prior work uses generic visual representations as a basis to learn (task-specific)…

The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…

High-gain spontaneous parametric down-conversion (SPDC) produces bright squeezed vacuum with rich high-dimensional entanglement, but its output is inherently multimodal and non-perturbative, making the full modal characterization a major…

Capturing intricate biological phenomena often requires multiscale modeling where coarse and inexpensive models are developed using limited components of expensive and high-fidelity models. Here, we consider such a multiscale framework in…

Deep auto-encoders (DAEs) have achieved great success in learning data representations via the powerful representability of neural networks. But most DAEs only focus on the most dominant structures which are able to reconstruct the data…

Small molecules in biological samples are studied to provide information about disease states, environmental toxins, natural product drug discovery, and many other applications. The primary window into the composition of small molecule…

Earth system science is producing increasingly large, high-dimensional datasets from physics based Earth system models to AI-based weather and climate models. Embedding-based representations can make these data searchable through similarity…

Analysis of somatic mutation profiles from cancer patients is essential in the development of cancer research. However, the low frequency of most mutations and the varying rates of mutations across patients makes the data extremely…