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We show that memory-augmented Transformers can implement the entire class of linear first-order methods (LFOMs), a class that contains gradient descent (GD) and more advanced methods such as conjugate gradient descent (CGD), momentum…

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual…

Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…

We present parameter-interpolated dynamic mode decomposition (piDMD), a parametric reduced-order modeling framework that embeds known parameter-affine structure directly into the DMD regression step. Unlike existing parametric DMD methods…

The increasing scale and complexity of large language models (LLMs) pose significant inference latency challenges, primarily due to their autoregressive decoding paradigm characterized by the sequential nature of next-token prediction. By…

Generating high-quality time-series data is challenging because real-world signals often exhibit multimodal patterns and multiscale dynamics, including oscillations and high-frequency variations. Flow Matching (FM) offers an efficient…

Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…

Physical Reservoir Computing (PRC) offers an efficient paradigm for processing temporal data, yet most physical implementations are static, limiting their performance to a narrow range of tasks. In this work, we demonstrate in silico that a…

Solving partially-observable Markov decision processes (POMDPs) is critical when applying reinforcement learning to real-world problems, where agents have an incomplete view of the world. We present graph convolutional memory (GCM), the…

The proliferation of Large Language Models (LLMs) with exponentially growing parameters is making cross-data center (DC) training an inevitable trend. However, viable strategies for extending single-DC training frameworks to multi-DC…

Lightweight vision networks have witnessed remarkable progress in recent years, yet achieving a satisfactory balance among parameter scale, computational overhead, and task performance remains difficult. Although many existing lightweight…

Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…

Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particles Dynamics (tDPD) method can lead to such effective multiscale…

Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the scarcity of natural D-protein data limits the transfer of…

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…

Generalized linear models (GLMs) are a widely utilized family of machine learning models in real-world applications. As data size increases, it is essential to perform efficient distributed training for these models. However, existing…

Generative models based on deep learning have shown significant potential in medical imaging, particularly for modality transformation and multimodal fusion in MRI-based brain imaging. This study introduces GM-LDM, a novel framework that…

We introduce a new approach to probabilistic unsupervised learning based on the recognition-parametrised model (RPM): a normalised semi-parametric hypothesis class for joint distributions over observed and latent variables. Under the key…

Glioblastoma (GBM) remains the most aggressive tumor, urgently requiring novel therapeutic strategies. Here, we present a dry-to-wet framework combining generative modeling and experimental validation to optimize peptides targeting ATP5A, a…

We propose an algorithm grounded in dynamical systems theory that generalizes manifold learning from a global state representation, to a network of local interacting manifolds termed a Generative Manifold Network (GMN). Manifolds are…