Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation

11 March 2025

Papers citing "Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation"

16 / 16 papers shown

Title
AlphaEvolve: A coding agent for scientific and algorithmic discovery Alexander Novikov Ngan Vu Marvin Eisenberger Emilien Dupont Po-Sen Huang ... George Holland Alex Davies Sebastian Nowozin Pushmeet Kohli Matej Balog 33 17 0 16 Jun 2025
Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations Hao Li He Cao Bin Feng Yanjun Shao Xiangru Tang Zhiyuan Yan Li Yuan Yonghong Tian Yu-Feng Li LRM ELM 59 0 0 27 May 2025
Assessing the Chemical Intelligence of Large Language Models Nicholas T. Runcie Charlotte M. Deane Fergus Imrie ELM LRM 92 0 0 12 May 2025
Electron flow matching for generative reaction mechanism prediction obeying conservation laws J. F. Joung Mun Hong Fong Nicholas Casetti Jordan P. Liles Ne S. Dassanayake Connor W. Coley 50 2 0 18 Feb 2025
Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents Shrinidhi Kumbhar Venkatesh Mishra Kevin Coutinho Divij Handa Ashif Iquebal Chitta Baral 111 7 0 23 Jan 2025
DeepSeek-R1: Incentivizing Reasoning Capability in LLMs via Reinforcement Learning DeepSeek-AI Daya Guo Dejian Yang Haowei Zhang Junxiao Song ... Shiyu Wang S. Yu Shunfeng Zhou Shuting Pan S.S. Li ReLM VLM OffRL AI4TS LRM 380 2,000 0 22 Jan 2025
Tango*: Constrained synthesis planning using chemically informed value functions Daniel Armstrong Zlatko Joncev Jeff Guo Philippe Schwaller 69 2 0 04 Dec 2024
Scaling LLM Test-Time Compute Optimally can be More Effective than Scaling Model Parameters Charlie Snell Jaehoon Lee Kelvin Xu Aviral Kumar LRM 198 698 0 06 Aug 2024
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning Paula Torren-Peraire Alan Kai Hassen S. Genheden Jonas Verhoeven Djork-Arné Clevert Mike Preuss Igor V. Tetko 80 11 0 10 Aug 2023
Large Language Models Michael R Douglas LLMAG LM&MA 140 644 0 11 Jul 2023
Translation between Molecules and Natural Language Carl Edwards T. Lai Kevin Ros Garrett Honke Kyunghyun Cho Heng Ji 116 168 0 25 Apr 2022
Training language models to follow instructions with human feedback Long Ouyang Jeff Wu Xu Jiang Diogo Almeida Carroll L. Wainwright ... Amanda Askell Peter Welinder Paul Christiano Jan Leike Ryan J. Lowe OSLM ALM 888 13,207 0 04 Mar 2022
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity Mohammadamin Tavakoli Aaron Mood David Van Vranken Pierre Baldi GNN AI4CE 47 29 0 24 Mar 2021
Retro: Learning Retrosynthetic Planning with Neural Guided A Search Binghong Chen Chengtao Li H. Dai Le Song 65 109 0 29 Jun 2020
Scaling Laws for Neural Language Models Jared Kaplan Sam McCandlish T. Henighan Tom B. Brown B. Chess R. Child Scott Gray Alec Radford Jeff Wu Dario Amodei 651 4,921 0 23 Jan 2020
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 111 742 0 06 Nov 2018