Deep generative models for vehicle speed trajectories

Generating realistic vehicle speed trajectories is a crucial component in evaluating vehicle fuel economy and in predictive control of self-driving cars. Traditional generative models rely on Markov chain methods and can produce accurate synthetic trajectories but are subject to the curse of dimensionality. They do not allow to include conditional input variables into the generation process. In this paper, we show how extensions to deep generative models allow accurate and scalable generation. Proposed architectures involve recurrent and feed-forward layers and are trained using adversarial techniques. Our models are shown to perform well on generating vehicle trajectories using a model trained on GPS data from Chicago metropolitan area.     

Generation of Haploid Spermatids on Silk Fibroin-Alginate-Laminin-Based Porous 3D Scaffolds

In vitro production of sperm is a desirable idea for fertility preservation in azoospermic men and prepubertal boys suffering from cancer. In this study, a biocompatible porous scaffold based on a triad mixture of silk fibroin (SF), alginate (Alg), and laminin (LM) is developed to facilitate the differentiation of mouse spermatogonia stem cells (SSCs). Following SF extraction, the content is analyzed by SDS-PAGE and stable porous 3D scaffolds are successfully prepared by merely Alg, SF, and a combination of Alg-SF, or Alg-SF-LM through freeze-drying. Then, the biomimetic scaffolds are characterized regarding the structural and biological properties, water absorption capacity, biocompatibility, biodegradability, and mechanical behavior. Neonatal mice testicular cells are seeded on three-dimensional scaffolds and their differentiation efficiency is evaluated using real-time PCR, flow cytometry, immunohistochemistry. Blend matrices showed uniform porous microstructures with interconnected networks, which maintained long-term stability and mechanical properties better than homogenous structures. Molecular analysis of the cells after 21 days of culture showed that the expression of differentiation-related proteins in cells that are developed in composite scaffolds is significantly higher than in other groups. The application of a composite system can lead to the differentiation of SSCs, paving the way for a novel infertility treatment landscape in the future.     

Acid-catalyzed reactions of (3-(naphthalen-2-yl)-2,2-bis(trimethylsilyl)oxiran. A new synthesis of functional-group-substituted vinylsilanes

The magnesium bromide-diethyl etherate-catalyzed ring-opening of (3-(naphthalen-2-yl)-2,2-bis(trimethylsilyl)oxiran 2 with thiophenols affords (1-trimethylsilylvinyl)sulfides 3 and the (1-bromovinyl)silane 4. Nucleophilic attack occurs regioselectively at the position α- to silicon. The compound 2 has been converted into the (1-trimethylsilylvinyl)amide 5 with an excess of acetonitrile and into the (1-trimethylsilylvinyl)acetate 6 with acetic acid/acetic anhydride. These reactions proceed with catalytic amounts of boron trifluoride-diethylether. Treatment of 2 with acetic acid alone gives naphthaldehyde. The epoxide 2 reacts also with MgBr₂·OEt₂, MeLi/CuI, HX (XBr or Cl) and LiAlH₄ with nucleophilic attack at the bis(trimethylsilyl)-substituted carbon.     

Effects of electron‐withdrawing group on the photoisomerization of tetraaryl‐4H‐thiopyran‐1,1‐dioxides

Syntheses and photoisomerization of the new sulfone derivatives, 4,4‐di (p‐trifluoromethylphenyl)‐2,6‐diphenyl‐4H‐thiopyran‐1, 1‐dioxide and 4‐(p‐trifluoromethylphenyl)‐2,4,6‐triphenyl‐4H‐thiopyran‐1,1‐dioxide, have been investigated. The relative molar ratios of the photoproducts are compared with those of 2,4,4,6‐tetraphenyl‐4H‐thiopyran‐1,1‐dioxide as well as electron‐donating substituted 4‐methyl‐2,4,6‐triaryl‐4H‐thiopyran‐1,1‐dioxides as model compounds under identical experimental conditions using ¹H NMR spectroscopy. The results observed are discussed on the basis of a triplet excited state di‐π‐methane rearrangement. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:557–561, 2008; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20455     

Generalized Hirshfeld Partitioning with Oriented and Promoted ProatomsSCI北大核心CSCD

In this study, we show how to generalize Hirshfeld partitioning methods to possibly include non-spherical proatom densities. While this generalization is numerically challenging(requiring global optimization of a large number of parameters), it is conceptually appealing because it allows the proatoms to be pre-polarized, or even promoted, to a state that more closely resembles the atom in a molecule. This method is based on first characterizing the convex set of proatom densities associated with the degenerate ground states of isolated atoms and atomic ions. The preferred orientation of the proatoms' densities are then obtained by minimizing the information–theoretic distance between the promolecular and molecular densities. If contributions from excited states(and not just degenerate ground states) are included in the convex set, this method can describe promoted atoms. While the procedure is intractable in general, if one includes only atomic states that have differing electron-numbers and/or spins, the variational principle becomes a simple convex optimization with a single unique solution.     

Molecular alignment as a penalized permutation Procrustes problem

Molecular alignment is viewed as a permutation Procrustes problem, where the goal is to find the best assignment of points (or functional groups) in one molecule to the points in another molecule. A penalty function ensures that the optimal alignment respects the underlying connectivity between atoms/points. This method helps reveal why molecular alignment suffers from the curse of dimension.     

Palladium-catalyzed domino protodecarboxylation/oxidative Heck reaction: regioselective arylation of coumarin-3-carboxylic acids

A protocol for straightforward and step-economical synthesis of neoflavones from coumarin-3-carboxylic acids is developed. This approach enables controlled protodecarboxylation/regioselective C–H arylation of coumain-3-carboxylic acids in one-pot using a monometallic catalytic system. A wide variety of electron-donating and -withdrawing substituents on both coumarins and arylboronic acid are tolerated under the reaction conditions and 4-aryl coumarins are constructed in high yields.