日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Looking back and to the future after four-plus years of language in chemistry

回顾过去,展望未来,回顾四年多的化学语言学习历程

Hocky, Glen M; White, Andrew D

Not All Math Activities Are Equal in Terms of Gender Stereotypes

并非所有数学活动都存在性别刻板印象

Merrick, Megan; White, Andrew D; Diekman, Amanda B; Fyfe, Emily R

MDCrow: automating molecular dynamics workflows with large language models

MDCrow:利用大型语言模型实现分子动力学工作流程自动化

Campbell, Quintina; Cox, Sam; Medina, Jorge; Watterson, Brittany; White, Andrew D

A review of large language models and autonomous agents in chemistry

化学领域大型语言模型和自主代理综述

Ramos, Mayk Caldas; Collison, Christopher J; White, Andrew D

PLUMED Tutorials: A collaborative, community-driven learning ecosystem

PLUMED教程:一个协作式、社区驱动的学习生态系统

Tribello, Gareth A; Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Armstrong, Blake I; Arsiccio, Andrea; Aureli, Simone; Ballabio, Federico; Bernetti, Mattia; Bonati, Luigi; Brookes, Samuel G H; Brotzakis, Z Faidon; Capelli, Riccardo; Ceriotti, Michele; Chan, Kam-Tung; Cossio, Pilar; Dasetty, Siva; Donadio, Davide; Ensing, Bernd; Ferguson, Andrew L; Fraux, Guillaume; Gale, Julian D; Gervasio, Francesco Luigi; Giorgino, Toni; Herringer, Nicholas S M; Hocky, Glen M; Hoff, Samuel E; Invernizzi, Michele; Languin-Cattoën, Olivier; Leone, Vanessa; Limongelli, Vittorio; Lopez-Acevedo, Olga; Marinelli, Fabrizio; Febrer Martinez, Pedro; Masetti, Matteo; Mehdi, Shams; Michaelides, Angelos; Murtada, Mhd Hussein; Parrinello, Michele; Piaggi, Pablo M; Pietropaolo, Adriana; Pietrucci, Fabio; Pipolo, Silvio; Pritchard, Claire; Raiteri, Paolo; Raniolo, Stefano; Rapetti, Daniele; Rizzi, Valerio; Rydzewski, Jakub; Salvalaglio, Matteo; Schran, Christoph; Seal, Aniruddha; Shayesteh Zadeh, Armin; Silva, Tomás F D; Spiwok, Vojtěch; Stirnemann, Guillaume; Sucerquia, Daniel; Tiwary, Pratyush; Valsson, Omar; Vendruscolo, Michele; Voth, Gregory A; White, Andrew D; Wu, Jiangbo

Effects of two structurally diverse positive allosteric modulators on signaling bias at the μ-opioid receptor

两种结构不同的正向变构调节剂对μ-阿片受体信号偏向的影响

Li, Mengchu; Kochan, Kelsey E; Stanczyk, M Alexander; Stewart, Hannah C; West, Joshua L; White, Andrew D; Weinberg, Zara Y; Puthenveedu, Manojkumar A; Traynor, John R

Augmenting large language models with chemistry tools

利用化学工具增强大型语言模型

M Bran, Andres; Cox, Sam; Schilter, Oliver; Baldassari, Carlo; White, Andrew D; Schwaller, Philippe

Correction: Predicting small molecules solubility on endpoint devices using deep ensemble neural networks

更正:利用深度集成神经网络预测终端设备上小分子的溶解度

Ramos, Mayk Caldas; White, Andrew D

Predicting small molecules solubility on endpoint devices using deep ensemble neural networks

利用深度集成神经网络预测小分子在终端设备上的溶解度

Ramos, Mayk Caldas; White, Andrew D

Learning peptide properties with positive examples only

仅通过正例学习肽的性质

Ansari, Mehrad; White, Andrew D