IceCoder: Identification of Ice Phases in Molecular Simulation Using Variational Autoencoder.

The identification and classification of different phases of ice within molecular simulations are challenging tasks due to the complex and varied phase space of ice, which includes numerous crystalline and amorphous forms. Traditional order parameters often struggle to differentiate between these phases, especially under the conditions of thermal fluctuations. In this work, we present a novel machine learning-based framework, , which combines a variational autoencoder (VAE) with the smooth overlap of atomic position (SOAP) descriptor to classify a large number of ice phases effectively.

Efficient light harvesting in self-assembled organic luminescent nanotubes.

Luminescent organic nanotubes derived from the co-assembly of cyanostilbene (CS) based cationic supramolecular polymers and bio-polyanion heparin, a known anticoagulant, have been utilized as highly efficient FRET (fluorescence resonance energy transfer) donors in aqueous media resulting in amplified acceptor emission in the orange-red and near-infrared (NIR). Energy transfer efficiencies higher than 80% and an ultra-high antenna effect of 150 were achieved even at high donor/acceptor ratios (500 : 1-100 : 1) translating to emission quenching of several hundred donors by one acceptor. Utilizing the temperature responsiveness of the FRET process, these systems were employed as ratiometric emission thermometers in the temperature range 20-90 °C.

Dimer-parity-dependent odd-even effects in photoinduced transitions to cholesteric and twist grain boundary smectic-C^{*} mesophases: Experiments and simulations.

We describe investigations on the influence of the flexible spacer parity and length of the guest photoactive liquid-crystalline dimers in guest-host mixtures exhibiting photoinduced transitions involving isotropic (I), cholesteric (N^{*}), and twist grain boundary smectic-C^{*} (TGBC^{*}) phases. Despite a small concentration (3 wt. %) of the guest molecules, the transition temperatures and their photodriven shift (δT) show a strong odd-even parity (of the dimer) dependent effect, with the even-parity systems having a larger value than their odd-parity counterparts; δT is larger for the N^{*}-TGBC^{*} transition than for the I-N^{*} one.