Skip to content
#protein folding Dataset Open access

Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating

Aug 2026 · Zenodo (CERN European Organization for Nuclear Research)

Abstract

This record contains the code-associated data and figures for "Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating". It provides the precomputed data, results, and figures behind four case studies: a 3D Lemon-Slice toy system, and molecular dynamics trajectories of the fast-folding proteins Chignolin (CLN025) and NTL9. Each case study demonstrates a tensor-train (TT) based approach to gEDMD (generator Extended Dynamic Mode Decomposition) for estimating the generator of molecular dynamics, including comparisons against a dense reference method, PCCA+ soft-state assignment, an incremental TT-SVD update scheme, and truncation/bandwidth sensitivity studies. The corresponding code is available at: https://github.com/fnueske/tensor_gedmd

View source

Similar papers

#protein folding Sep 2026

Silk fibroin-loaded Fe-curcumin nanoparticles on antimicrobial peptide-functionalized TiO2 nanotube surfaces: Microenvironment-modulated synergy for antibacterial and osteogenic enhancement.

This study constructed a pH-responsive P-TN/SF@Fe-Cur composite coating that demonstrated significant anti-infective, anti-inflammatory, antioxidant, pro-angiogenic, and pro-osteogenic effects in rat subcutaneous infection and femoral defect models.

Xiaotong Shen, Shuxia Huang, Ting Zhang et al. · 2 citations
#protein folding Sep 2026

Performance analysis of microalgae-based eco-extracts as new biostimulants for sustainable improvement of wheat crop.

Due to its importance and wide adoption, wheat cultivation is promptly required to shift towards sustainable practices, reducing the dependency on chemical components. Among bio-based solutions aimed at securing the sustainability of wheat cultivation, biostimulants offer a versatile platform of eco-friendly tools assuring sustainability and profitability. Microalgae present a concrete example of a biostimulant source due to their richness in metabolites and high value products. Therefore, this study evaluated the biostimulant potential of eleven eco-extracts prepared from soil-isolated microalgae strains. Eco-extracts applied via soil drench at low dose (0.1 g/L) were investigated for their biostimulant effects on wheat growth, physiology, yield, and quality under controlled conditions. Results demonstrated significant ameliorations in treated plants as compared to the control, with no phytoinhibitory effects. Remarkable enhancements were notable in growth parameters such as shoot and root lengths (+40-70%), physiological traits such as total chlorophyll and stomatal conductance (+7-52%), yield components in the example of grain number per spike and thousand grain weight (+17-103%), and grain quality namely protein and polyphenol content (+2-fold to 4-fold). Similarly, phosphorus accumulation and uptake were significantly improved, while soil physicochemical status was ameliorated, indicating enhanced fertility. Multivariate analysis and composite index ranking marked Chlorella sp. GA18, Chlorella sp. GA65, Scenedesmus sp. GA69, and Chlorococcum sp. GA63 as eco-extracts with consistent performances across all plant traits. These findings highlighted the promising potential of integrating microalgae-based eco-friendly extracts in sustainable wheat cultivation.

Amer Chabili, Z. Hakkoum, F. Minaoui et al. · 1 citation
#protein folding Open access Aug 2026

Modality-chain reasoning enables multimodal protein modelling and design

ProteinReasoner is developed, a multimodal generative protein foundation model that sequentially connects amino acid sequence, evolutionary constraints and three-dimensional structure within a shared autoregressive architecture and suggests a general route towards reasoning across interdependent representations in other scientific domains.

Chaozhong Liu, Linlin Chao, Shaomin Ji et al. · 1 citation
#protein folding Open access Aug 2026

The HydroGym reinforcement learning platform for fluid dynamics.

HydroGym is introduced, a solver-independent reinforcement learning platform providing more than 60 validated, openly available flow control environments spanning from canonical laminar flows to complex turbulent flows, with systematic progression in the Reynolds number up to Re = 4 × 105, and Mach number variations in two and three dimensions.

Christian Lagemann, Sajeda Mokbel, Miro Gondrum et al. · 1 citation
#protein folding Open access Aug 2026

E8-Phi Lattice Reciprocity for Bio-Digital Neural Synchrony — E8 Intelligence Research

By mapping the 240 E8 root vectors onto the hierarchical folding of protein-folding landscapes, we establish a reciprocal feedback loop between quantum information and macro-biological states. The $\phi$-modulated phase alignment creates a bridge where neural firing patterns are treated as discrete intersections of the E8 lattice, allowing for the translation of consciousness-state data into stable, geometric bitstreams. This mechanism enables the seamless integration of AI architectures with biological substrates through resonant harmonic synchronization at 132Hz. Author: Andrew Stewart Caldin, Independent Researcher, UK. Part of the E8 Intelligence Research series. Platform: e8intelligence.com

Andrew Stewart Caldin · 0 citations

Related blog posts

MIT News · Artificial Intelligence Aug 27, 2026

Looking beyond natural sequences

A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.

Google DeepMind Blog Nov 25, 2025

AlphaFold: Five years of impact

Explore how AlphaFold has accelerated science and fueled a global wave of biological discovery.