Related papers: Generative Coarse-Graining of Molecular Conformati…
By reducing resolution, coarse-grained models greatly accelerate molecular simulations, unlocking access to long-timescale phenomena, though at the expense of microscopic information. Recovering this fine-grained detail is essential for…
3D generative modeling is accelerating as the technology allowing the capture of geometric data is developing. However, the acquired data is often inconsistent, resulting in unregistered meshes or point clouds. Many generative learning…
Merging neural networks without retraining is central to federated and distributed learning. Common methods such as weight averaging or Fisher merging often lose accuracy and are unstable across seeds. CoGraM (Contextual Granular Merging)…
The reconstruction of indoor scenes from multi-view RGB images is challenging due to the coexistence of flat and texture-less regions alongside delicate and fine-grained regions. Recent methods leverage neural radiance fields aided by…
Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…
Conditional Gaussian graphical models (cGGM) are a recent reparametrization of the multivariate linear regression model which explicitly exhibits $i)$ the partial covariances between the predictors and the responses, and $ii)$ the partial…
Computer models are used as a way to explore complex physical systems. Stationary Gaussian process emulators, with their accompanying uncertainty quantification, are popular surrogates for computer models. However, many computer models are…
We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…
We present variational generative adversarial networks, a general learning framework that combines a variational auto-encoder with a generative adversarial network, for synthesizing images in fine-grained categories, such as faces of a…
With the birth of quantum information science, many tools have been developed to deal with many-body quantum systems. Although a complete description of such systems is desirable, it will not always be possible to achieve this goal, as the…
Fine-Grained Domain Generalization (FGDG) presents greater challenges than conventional domain generalization due to the subtle inter-class differences and relatively pronounced intra-class variations inherent in fine-grained recognition…
In decision-making systems, it is important to have classifiers that have calibrated uncertainties, with an optimisation objective that can be used for automated model selection and training. Gaussian processes (GPs) provide uncertainty…
The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and optimization framework for molecular…
Geometric graph neural networks (GNNs) excel at capturing molecular geometry, yet their locality-biased message passing hampers the modeling of long-range interactions. Current solutions have fundamental limitations: extending cutoff radii…
Coarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However, the construction of highly accurate, low resolution CG…
Compared to top-down coarse-grained (CG) models, bottom-up approaches are capable of offering higher structural fidelity. This fidelity results from the tight link to a higher-resolution reference, making the CG model chemically specific.…
Developing accurate and efficient coarse-grained representations of proteins is crucial for understanding their folding, function, and interactions over extended timescales. Our methodology involves simulating proteins with molecular…
Stochastic process-based molecular graph generators have become the state of the art for template-free single-step retrosynthesis. However, these models are typically trained only on product-reactant pairs, thereby acquiring…
We propose the coarse-grained spectral projection method (CGSP), a deep learning-assisted approach for tackling quantum unitary dynamic problems with an emphasis on quench dynamics. We show CGSP can extract spectral components of many-body…
Simulating large proteins using traditional molecular dynamics (MD) is computationally demanding. To address this challenge, we propose a novel tree-structured coarse-grained model that efficiently captures protein dynamics. By leveraging a…