180,786 research outputs found
TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials
No full textThis paper presents TorchANI, a PyTorch based software for training/inferenceof ANI (ANAKIN-ME) deep learning models to obtain potential energy surfaces andother physical properties of molecular systems. ANI is an accurate neural networkpotential originally implemented using C++/CUDA in a program called NeuroChem.Compared with NeuroChem, TorchANI has a design emphasis on being light weight,user friendly, cross platform, and easy to read and modify for fast prototyping, whileallowing acceptable sacrifice on running performance. Because the computation ofatomic environmental vectors (AEVs) and atomic neural networks are all implementedusing PyTorch operators, TorchANI is able to use PyTorch’s autograd engine to automatically compute analytical forces and Hessian matrices, as well as do force trainingwithout additional codes required.</div
Gizzard contents of the Smooth-billed Ani Crotophaga ani in Santa Cruz, Galapagos Islands, Ecuador
No full textThe Smooth-billed Ani Crotophaga ani was introduced to the Galapagos archipelago in the 1960s, since when its population has grown significantly. We studied the dietary items in the gizzards of 56 anis sampled on the island of Santa Cruz. We confirmed that the diet of C. ani consists primarily of invertebrates and plant material, including native species and non-native invasives. The second most abundant seed in the anis’ diet was that of the highly invasive plant, Rubus niveus. Our findings suggest that C. ani poses a threat to the Galapagos ecosystem by dispersing seeds of non-native plants and by competing with other insectivorous species on the islands. Furthermore, the discovery of a Darwin’s Finch nestling in the gizzard of one C. ani establishes direct predation by this species on native birds
Gizzard contents of the Smooth-billed Ani Crotophaga ani in Santa Cruz, Galapagos Islands, Ecuador
No full textThe Smooth-billed Ani Crotophaga ani was introduced to the Galapagos archipelago in the 1960s, since when its population has grown significantly. We studied the dietary items in the gizzards of 56 anis sampled on the island of Santa Cruz. We confirmed that the diet of C. ani consists primarily of invertebrates and plant material, including native species and non-native invasives. The second most abundant seed in the anis’ diet was that of the highly invasive plant, Rubus niveus. Our findings suggest that C. ani poses a threat to the Galapagos ecosystem by dispersing seeds of non-native plants and by competing with other insectivorous species on the islands. Furthermore, the discovery of a Darwin’s Finch nestling in the gizzard of one C. ani establishes direct predation by this species on native birds
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
No full textMachine learning (ML) methods have become powerful, predictive tools in a wide range of applications, such as facial recognition and autonomous vehicles. In the sciences, computational chemists and physicists have been using ML for the prediction of physical phenomena, such as atomistic potential energy surfaces and reaction pathways. Transferable ML potentials, such as ANI-1x, have been developed with the goal of accurately simulating organic molecules containing the chemical elements H, C, N, and O. Here we provide an extension of the ANI-1x model. The new model, dubbed ANI-2x, is trained to three additional chemical elements: S, F, and Cl. Additionally, ANI-2x underwent torsional refinement training to better predict molecular torsion profiles. These new features open a wide range of new applications within organic chemistry and drug development. These seven elements (H, C, N, O, F, Cl, S) make up ~90% of drug like molecules. To show that these additions do not sacrifice accuracy, we have tested this model across a range of organic molecules and applications, including the COMP6 benchmark, dihedral rotations, conformer scoring, and non-bonded interactions. ANI-2x is shown to accurately predict molecular energies compared to DFT with a ~106 factor speedup and a negligible slowdown compared to ANI-1x. The resulting model is a valuable tool for drug development that can potentially replace both quantum calculations and classical force fields for myriad applications.</p
Going Beyond Counting First Authors in Author Co-citation Analysis
No full textThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Karya Ilmiah Akhir Ners : Analisis Efektivitas Manajemen Nyeri Nonfarmakologi Pemberian ASI Pada Pasien Bayi Dengan Atresia Ani Post Operatif PSARP Di Ruang Rawat Inap Bedah anak BCH RSUPN Cipto MangunKusumo Jakarta
No full textAtresia Ani merupakan salah satu kelainan bawaan terbanyak di Indonesia yang membutuhkan penanganan berkelanjutan tergantung pada jenis kelainan anatomisnya. Banyaknya tahapan operasi yang dijalani pada kasus atresia ani ini memberikan pengalaman nyeri pada bayi termasuk salah satunya adalah operasi pembuatan anus atau PSARP. Tujuan karya ilmiah ini untuk menganalisis efektivitas manajemen nyeri nonfarmakologi pemberian ASI langsung untuk mengurangi nyeri pada bayi. Metode yang digunakan dalam karya ilmiah ini yaitu studi kasus dengan satu pasien kelolaan yang diberikan intervensi manajemen nyeri nonfarmakologi pemberian ASI langsung saat dilakukan perawatan luka PSARP. Hasil intervensi ini berupa penurunan skala nyeri FLACC pada pasien dan kondisi pasien lebih tenang. Terkait hal ini petugas kesehatan di ruang bedah perlu mendukung orang tua untuk secara efektif memberikan ASI langsung kepada bayi untuk mengurangi nyeri.Karya Ilmiah akhir Ners dalam Bentuk C
Mitomycin C in highly myopic eyes - Author reply
No full textOphthalmology. 2005 Feb;112(2):208-18; discussion 219.
Mitomycin C modulation of corneal wound healing after photorefractive keratectomy in highly myopic eyes.
Gambato C, Ghirlando A, Moretto E, Busato F, Midena E.
SourceRefractive Surgery Service and Antimetabolite Therapy Research Unit, Department of Ophthalmology, University of Padova, Padova, Italy.
Abstract
PURPOSE: To evaluate the role of topical mitomycin C in corneal wound healing (CWH) after photorefractive keratectomy (PRK) in highly myopic eyes.
DESIGN: Prospective, double-masked, randomized clinical trial.
PARTICIPANTS: Seventy-two eyes of 36 patients affected by high (>7 diopters) myopia.
METHODS: In each patient, one eye was randomly assigned to PRK with intraoperative topical 0.02% mitomycin C application, and the fellow eye was treated with a placebo. Postoperatively, mitomycin C-treated eyes received artificial tears (3 times daily, tapered in 3 months), whereas the fellow eye was treated with fluorometholone sodium 2% and artificial tears (3 times daily, tapered in 3 months).
MAIN OUTCOME MEASURES: Uncorrected visual acuity (UCVA) and best-corrected visual acuity (BCVA), contrast sensitivity, manifest refraction, and biomicroscopy. Contrast sensitivity was determined using the Pelli-Robson chart. Corneal confocal microscopy documented CWH.
RESULTS: Mean follow-up was 18 months (range, 12-36). No side effects or toxic effects were documented. At 12-month follow-up examination, UCVAs (logarithm of the minimum angle of resolution) were 0.4+/-0.48 and 0.5+/-0.53 (P = .03) in mitomycin C-treated eyes and corticosteroid-treated eyes, respectively. At 1 year, corneal haze developed in 20% of corticosteroid-treated eyes, versus 0% of mitomycin C-treated eyes. At 12, 24, and 36 months, corneal confocal microscopy showed activated keratocytes and extracellular matrix significantly more evident in untreated eyes (Ps = 0.004, 0.024, and 0.046, respectively).
CONCLUSION: Topical intraoperative application of 0.02% mitomycin C can reduce haze formation in highly myopic eyes undergoing PRK.
Comment in
Ophthalmology. 2006 Feb;113(2):357; author reply 357-8
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