Search

Theoretical and Computational Chemistry

Working Paper

Inconsistency of LLMs in Molecular Representations

Bing Yan, Angelica Chen, Kyunghyun Cho

Version 1 posted 16 December 2024

198

Downloads

Theoretical and Computational Chemistry

Working Paper

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar

Version 1 posted 01 July 2024

192

Downloads

Theoretical and Computational Chemistry

Review

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Daniel Probst

Version 1 posted 23 November 2022

453

Downloads

2

Citations

Materials Science

Working Paper

Annotating Materials Science Text: A Semi-Automated Approach for Crafting Outputs with Gemini Pro

Hasan M Sayeed, Trupti Mohanty, Taylor Sparks

Version 1 posted 28 February 2024

526

Downloads

Theoretical and Computational Chemistry

Working Paper

Deep interactome learning for de novo drug design

Kenneth Atz, Leandro Cotos Muñoz, Clemens Isert, Maria Håkansson, Dorota Focht, David F. Nippa, Mattis Hilleke, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

Version 1 posted 19 September 2023

1,086

Downloads

2

Citations

Chemical Education

Working Paper

Designing Chemical Reaction Arrays using phactor and ChatGPT

Babak Mahjour, Jillian Hoffstadt, Tim Cernak

Version 1 posted 28 February 2023

4,729

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Assessment of chemistry knowledge in large language models that generate code

Andrew D. White, Glen M. Hocky, Heta A. Gandhi, Mehrad Ansari, Sam Cox, Geemi P. Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J. Peña Ccoa

Version 2 posted 12 December 2022

3,748

Downloads

1

Citations

Materials Science

Working Paper

AlchemBERT: Exploring Lightweight Language Models for Materials Informatics

Xiaotong Liu, Xingchen Liu, Xiaodong Wen

Version 1 posted 11 December 2024

112

Downloads

Refine Search

8 results in language models in Keywords: language models

Inconsistency of LLMs in Molecular Representations

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Growing pains: Reacting to negative impacts of deep learning on machine learning for chemistry

Annotating Materials Science Text: A Semi-Automated Approach for Crafting Outputs with Gemini Pro

Deep interactome learning for de novo drug design

Designing Chemical Reaction Arrays using phactor and ChatGPT

Assessment of chemistry knowledge in large language models that generate code

AlchemBERT: Exploring Lightweight Language Models for Materials Informatics

8 results in Keywords: language models