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  1. Abstract

    Tobacco use is a major risk factor for many diseases and is heavily influenced by environmental factors with significant underlying genetic contributions. Here, we evaluated the predictive performance, risk stratification, and potential systemic health effects of tobacco use disorder (TUD) predisposing germline variants using a European- ancestry-derived polygenic score (PGS) in 24,202 participants from the multi-ancestry, hospital-based UCLA ATLAS biobank. Among genetically inferred ancestry groups (GIAs), TUD-PGS was significantly associated with TUD in European American (EA) (OR: 1.20, CI: [1.16, 1.24]), Hispanic/Latin American (HL) (OR:1.19, CI: [1.11, 1.28]), and East Asian American (EAA) (OR: 1.18, CI: [1.06, 1.31]) GIAs but not in African American (AA) GIA (OR: 1.04, CI: [0.93, 1.17]). Similarly, TUD-PGS offered strong risk stratification across PGS quantiles in EA and HL GIAs and inconsistently in EAA and AA GIAs. In a cross-ancestry phenome-wide association meta-analysis, TUD-PGS was associated with cardiometabolic, respiratory, and psychiatric phecodes (17 phecodes atP < 2.7E-05). In individuals with no history of smoking, the top TUD-PGS associations with obesity and alcohol-related disorders (P = 3.54E-07, 1.61E-06) persist. Mendelian Randomization (MR) analysis provides evidence of a causal association between adiposity measures and tobacco use. Inconsistent predictive performance of the TUD-PGS across GIAs motivates the inclusion of multiple ancestry populations at all levels of genetic research of tobacco use for equitable clinical translation of TUD-PGS. Phenome associations suggest that TUD-predisposed individuals may require comprehensive tobacco use prevention and management approaches to address underlying addictive tendencies.

     
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  2. Programmers and researchers are increasingly developing surrogates of programs, models of a subset of the observable behavior of a given program, to solve a variety of software development challenges. Programmers train surrogates from measurements of the behavior of a program on a dataset of input examples. A key challenge of surrogate construction is determining what training data to use to train a surrogate of a given program.

    We present a methodology for sampling datasets to train neural-network-based surrogates of programs. We first characterize the proportion of data to sample from each region of a program's input space (corresponding to different execution paths of the program) based on the complexity of learning a surrogate of the corresponding execution path. We next provide a program analysis to determine the complexity of different paths in a program. We evaluate these results on a range of real-world programs, demonstrating that complexity-guided sampling results in empirical improvements in accuracy.

     
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    Free, publicly-accessible full text available October 16, 2024
  3. As machine learning methods become more powerful and capture more nuances of human behavior, biases in the dataset can shape what the model learns and is evaluated on. This paper explores and attempts to quantify the uncertainties and biases due to annotator demographics when creating sentiment analysis datasets. We ask >1000 crowdworkers to provide their demographic information and annotations for multimodal sentiment data and its component modalities. We show that demographic differences among annotators impute a significant effect on their ratings, and that these effects also occur in each component modality. We compare predictions of different state-of-the-art multimodal machine learning algorithms against annotations provided by different demographic groups, and find that changing annotator demographics can cause >4.5 in accuracy difference when determining positive versus negative sentiment. Our findings underscore the importance of accounting for crowdworker attributes, such as demographics, when building datasets, evaluating algorithms, and interpreting results for sentiment analysis.

     
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  4. Molecular doping can increase the conductivity of organic semiconductors and plays an increasingly important role in emerging and established plastic electronics applications. 4-(1,3-Dimethyl-2,3-dihydro-1 H -benzimidazol-2-yl)- N , N -dimethylaniline (N-DMBI-H) and tris(pentafluorophenyl)borane (BCF) are established n- and p-dopants, respectively, but neither functions as a simple one-electron redox agent. Molecular hydrogen has been suggested to be a byproduct in several proposed mechanisms for doping using both N-DMBI-H and BCF. In this paper we show for the first time the direct detection of molecular hydrogen in the uncatalysed doping of a variety of polymeric and molecular semiconductors using these dopants. Our results provide insight into the doping mechanism, providing information complementary to that obtained from more commonly applied methods such as optical, electron spin resonance, and electrical measurements. 
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  5. Classical computing plays a critical role in the advancement of quantum frontiers in the NISQ era. In this spirit, this work uses classical simulation to bootstrap Variational Quantum Algorithms (VQAs). VQAs rely upon the iterative optimization of a parameterized unitary circuit (ansatz) with respect to an objective function. Since quantum machines are noisy and expensive resources, it is imperative to classically choose the VQA ansatz initial parameters to be as close to optimal as possible to improve VQA accuracy and accelerate their convergence on today’s devices. This work tackles the problem of finding a good ansatz initialization, by proposing CAFQA, a Clifford Ansatz For Quantum Accuracy. The CAFQA ansatz is a hardware-efficient circuit built with only Clifford gates. In this ansatz, the parameters for the tunable gates are chosen by searching efficiently through the Clifford parameter space via classical simulation. The resulting initial states always equal or outperform traditional classical initialization (e.g., Hartree-Fock), and enable high-accuracy VQA estimations. CAFQA is well-suited to classical computation because: a) Clifford-only quantum circuits can be exactly simulated classically in polynomial time, and b) the discrete Clifford space is searched efficiently via Bayesian Optimization. For the Variational Quantum Eigensolver (VQE) task of molecular ground state energy estimation (up to 18 qubits), CAFQA’s Clifford Ansatz achieves a mean accuracy of nearly 99% and recovers as much as 99.99% of the molecular correlation energy that is lost in Hartree-Fock initialization. CAFQA achieves mean accuracy improvements of 6.4x and 56.8x, over the state-of-the-art, on different metrics. The scalability of the approach allows for preliminary ground state energy estimation of the challenging chromium dimer (Cr2) molecule. With CAFQA’s high-accuracy initialization, the convergence of VQAs is shown to accelerate by 2.5x, even for small molecules. Furthermore, preliminary exploration of allowing a limited number of non-Clifford (T) gates in the CAFQA framework, shows that as much as 99.9% of the correlation energy can be recovered at bond lengths for which Clifford-only CAFQA accuracy is relatively limited, while remaining classically simulable. 
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