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

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

利用人工智能增强计算催化和化学反应活性

Vogiatzis, Konstantinos D; Corminboeuf, Clémence; Nova, Ainara; Jorner, Kjell; Kästner, Johannes; Meuwly, Markus; Schwaller, Philippe; Böttcher, Victor; Drosou, Maria; Fako, Edvin; Hoppe, Hannes; Ivkovic, Zarko; Iwanojko, Nestor; Pantazis, Dimitrios A; Schmid, Stefan P; Szenes, Kalman; Tetenoire, Auguste; Reiher, Markus

Ligand-Modulated Release of Copper Active Sites Extends Ethylene Production in CO(2) Electroreduction

配体调控的铜活性位点释放延长了CO₂电还原反应中乙烯的生成。

Leemans, Jari; Fako, Edvin; Zaza, Ludovic; Tritschler, Moritz; Chen, Junwu; Schwaller, Philippe; Buonsanti, Raffaella

CSF1R marks a subset of foetal haematopoietic multipotent progenitor cells with acute myeloid leukaemia propagation properties.

CSF1R 标记有一部分具有急性髓系白血病增殖特性的胎儿造血多能祖细胞。

Camiolo Giuseppina, González Silvera Daniel, Leah Tom, Schwaller Jürg, Ottersbach Katrin

Scientific knowledge graph and ontology generation using open large language models

利用开放大型语言模型生成科学知识图谱和本体

Oarga, Alexandru; Hart, Matthew; Bran, Andres M; Lederbauer, Magdalena; Schwaller, Philippe

Targeting protein-ligand neosurfaces with a generalizable deep learning tool

使用可通用的深度学习工具靶向蛋白质-配体新表面

Anthony Marchand #, Stephen Buckley #, Arne Schneuing #, Martin Pacesa, Maddalena Elia, Pablo Gainza, Evgenia Elizarova, Rebecca M Neeser, Pao-Wan Lee, Luc Reymond, Yangyang Miao, Leo Scheller, Sandrine Georgeon, Joseph Schmidt, Philippe Schwaller, Sebastian J Maerkl, Michael Bronstein, Bruno E Corr

A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists

一个用于评估大型语言模型化学知识和推理能力(并与化学家的专业知识进行比较)的框架

Mirza, Adrian; Alampara, Nawaf; Kunchapu, Sreekanth; Ríos-García, Martiño; Emoekabu, Benedict; Krishnan, Aswanth; Gupta, Tanya; Schilling-Wilhelmi, Mara; Okereke, Macjonathan; Aneesh, Anagha; Asgari, Mehrdad; Eberhardt, Juliane; Elahi, Amir Mohammad; Elbeheiry, Hani M; Gil, María Victoria; Glaubitz, Christina; Greiner, Maximilian; Holick, Caroline T; Hoffmann, Tim; Ibrahim, Abdelrahman; Klepsch, Lea C; Köster, Yannik; Kreth, Fabian Alexander; Meyer, Jakob; Miret, Santiago; Peschel, Jan Matthias; Ringleb, Michael; Roesner, Nicole C; Schreiber, Johanna; Schubert, Ulrich S; Stafast, Leanne M; Wonanke, A D Dinga; Pieler, Michael; Schwaller, Philippe; Jablonka, Kevin Maik

A multi-modal transformer for predicting global minimum adsorption energy

用于预测全局最小吸附能的多模态变换器

Chen, Junwu; Huang, Xu; Hua, Cheng; He, Yulian; Schwaller, Philippe

Highly parallel optimisation of chemical reactions through automation and machine intelligence

通过自动化和机器智能实现化学反应的高度并行优化

Sin, Joshua W; Chau, Siu Lun; Burwood, Ryan P; Püntener, Kurt; Bigler, Raphael; Schwaller, Philippe

A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes

基于整体数据驱动的胶体纳米晶体形状合成预测方法

Zaza, Ludovic; Ranković, Bojana; Schwaller, Philippe; Buonsanti, Raffaella

Thrombopoietin increases susceptibility for EVI1 + KMT2A-MLLT3-driven AML expressing stem cell genes linked to poor outcome

血小板生成素增加EVI1 + KMT2A-MLLT3驱动的急性髓系白血病(AML)的易感性,表达与不良预后相关的干细胞基因。

Hugues-Étienne Châtel-Soulet #,Sabine Juge #,Ana Luisa Pereira,Jonathan Seguin,Athimed El Taher,Federica Valigi,Zivojin Jevtic,Rathick Sivalingam,Frederik Otzen Bagger,Paul Büschl,Marwa Almosailleakh,Alexander Tzankov,Wei Tong,Mineo Kurokawa,César Nombela Arrieta,Juerg Schwaller