chemical
A new generative AI approach to predicting chemical reactions
Many attempts have been made to harness the power of new artificial intelligence and large language models (LLMs) to try to predict the outcomes of new chemical reactions. These have had limited success, in part because until now they have not been grounded in an understanding of fundamental physical principles, such as the laws of…
ether0: A 24B LLM Trained with Reinforcement Learning RL for Advanced Chemical Reasoning Tasks
LLMs primarily enhance accuracy through scaling pre-training data and computing resources. However, the attention has shifted towards alternate scaling due to finite data availability. This includes test-time training and inference compute scaling. Reasoning models enhance performance by emitting thought processes before answers, initially through CoT prompting. Recently, reinforcement learning (RL) post-training has been used. Scientific…
New model predicts a chemical reaction’s point of no return
When chemists design new chemical reactions, one useful piece of information involves the reaction’s transition state — the point of no return from which a reaction must proceed. This information allows chemists to try to produce the right conditions that will allow the desired reaction to occur. However, current methods for predicting the transition state…