DGoT: Dynamic Graph of Thoughts for Scientific Abstract Generation

The method of training language models based on domain datasets has obtained significant achievements in the task of generating scientific paper abstracts. However, such models face problems of generalization and expensive training costs. The use of large language models (LLMs) to solve the task of generating paper abstracts saves the cost of model training. However, due to the hallucination problem of LLM, it is often necessary to improve the reliability of the results through multi-round query prompt approach such as Graph of Thoughts (GoT), which also brings additional reasoning costs. In this paper, we propose a Dynamic Graph of Thought (DGoT). It not only inherits the advantages of the existing GoT prompt approach, but also dynamically adjust the graph structure according to data characteristics while reducing model reasoning cost. Experimental results show that our method's cost-effectiveness in abstract generation tasks is only 43.7% to 56.4% of other multi-round query prompt approaches. Our code is available at https://github.com/JayceNing/DGoT.

Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly accurate network for the elements H, C, N, O, creating a network for H, C, N, O, S, F, Cl, P. We focus particularly on the calculation of relative conformer energies, for which we show that our new potential energy function has an RMSE of 0.70 kcal/mol for prospective druglike molecule conformers, substantially better than the previous state of the art. The speed and accuracy of this model could greatly accelerate the parameterization of protein-ligand binding free energy calculations for novel druglike molecules.