Results 71 to 80 of about 66,359 (302)

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Nvidia Pitch

, 2021
Nvidia stock ...
Alzaidi, Adeeb
core  

Empresa Nvidia [PDF]

, 2021
La empresa Nvidia se destaca por ser una de las mejores compañías que se especializa en el desarrollo de unidades de procesamiento gráfico y desarrollo de tecnologías que brinden soluciones para las personas, ordenadores individuales y dispositivos ...
Trejo Gonzales, Yohan Alexandra, Paredes Almendras, Gianella, Torres Bravo, Daniela Alexandra, Nagamine Oshiro, Claudia Alejandra, Villanueva Chamochumbi, Javier Aaron, Calisto Leyva, Mateo Manuel   +5 more
core  

Diffusion‐Based Generative Model With Scaffold‐Hopping Strategy Yields Highly Potent Bioactive Molecules

Advanced Science, EarlyView.
SMarT‐Diff introduces a multi‐objective generative paradigm that integrates scaffold hopping with structure‐aware scoring to enable controlled exploration beyond the training distribution. The framework consistently balances drug‐likeness, synthesizes accessibility and bioactivity, yielding chemically diverse candidates with enhanced properties.
Yuwei Yang, Xiaoqing Gong, Shukai Gu, Jing Li, Bo Liu, Yanan Tian, Qianqian Zhang, Xiaojun Yao, Huanxiang Liu   +8 more
wiley   +1 more source

Stable Machine‐Learning Parameterization of Subgrid Processes in a Comprehensive Atmospheric Model Learned From Embedded Convection‐Permitting Simulations

Journal of Advances in Modeling Earth Systems
Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub‐grid processes.
Zeyuan Hu, Akshay Subramaniam, Zhiming Kuang, Jerry Lin, Sungduk Yu, Walter M. Hannah, Noah D. Brenowitz, Josh Romero, Michael S. Pritchard   +8 more
doaj   +1 more source

QM/MM Simulations on NVIDIA and AMD GPUs

, 2022
We have ported and optimized the GPU accelerated QUICK and AMBER based ab initio QM/MM implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK including one-electron integrals, two-electron repulsion ...
Hasan Metin , Aktulga, Andreas W. , Goetz, Kenneth M., Merz, Jr, Madushanka , Manathunga   +3 more
core   +1 more source

From Label‐Free Multiphoton Imaging to Pathological Reports: A Vision‐Language Breast Cancer Margin Pathological Diagnosis System

Advanced Science, EarlyView.
MarginPath is a novel vision‐language system that automates breast cancer margin assessment using a single label‐free multiphoton microscopy image. By integrating tumor‐associated collagen signatures with virtual H&E imaging, it generates accurate margin heatmaps and comprehensive diagnostic reports.
Shu Wang, Jingze Su, Xiahui Han, Deyong Kang, Xiao Zhang, Fei Xu, Changzu Liu, Junlin Pan, Xingfu Wang, Qiaohui Zhan, Aimin Wang, Feng Huang, Heping Cheng, Wenxi Liu, Ruolan Lin, Jianxin Chen   +15 more
wiley   +1 more source

PlantGFM: A Genomic Foundation Model for Discovery and Creation of Plant Genes

Advanced Science, EarlyView.
A plant genomic foundation model pre‐trained on 12 species enables both accurate gene prediction and de novo gene design. Through AI‐human knowledge screening, seven designed sequences showed transcriptional activity in plants, with two expressing stable proteins—demonstrating the first DNA‐RNA‐protein expression of LLM‐generated genes in plants and ...
Changhao Li, Qizhe Zhang, Hanchen Chen, Kepeng Lin, Chengfang Luo, Mengying Yang, Wei Xu, Fan Yao, Jianbing Yan, Qing‐Yong Yang, Xuehai Hu   +10 more
wiley   +1 more source

Beyond Percolation: Graphene‐Enabled Network Reinforcement Enhances Thermal Transport in Paraffin Phase‐Change Composites

Advanced Science, EarlyView.
Expanded‐graphite/graphene‐nanoplatelet hybrids deliver a near‐order‐of‐magnitude thermal‐conductivity enhancement in paraffin phase‐change materials. A microCT‐informed 3D modeling framework resolves the percolating EG backbone and captures sub‐voxel GNP enrichment, quantitatively linking microstructure to heat flow and revealing a graphene‐enabled ...
Thomas Hoke, Jackson Hoke, Shucheng Guo, Brittany Chan, Xi Chen   +4 more
wiley   +1 more source

CondensNet: enabling stable long-term climate simulations via hybrid deep learning models with adaptive physical constraints

npj Climate and Atmospheric Science
Accurate and efficient climate simulations are crucial for understanding Earth’s evolving climate. However, current general circulation models (GCMs) face challenges in capturing unresolved physical processes, such as cloud and convection.
Xin Wang, Jianda Chen, Juntao Yang, Jeff Adie, Simon See, Kalli Furtado, Chen Chen, Troy Arcomano, Romit Maulik, Wei Xue, Gianmarco Mengaldo   +10 more
doaj   +1 more source