TrIP2: Expanding the Transformer Interatomic Potential Demonstrates Architectural Scalability for Organic Compounds.

Abstract

TrIP2 is an advanced version of the transformer interatomic potential (TrIP) trained on the expanded ANI-2x data set, including more diverse molecular configurations with sulfur, fluorine, and chlorine. It leverages the equivariant SE(3)-transformer architecture, incorporating physical biases and continuous atomic representations. TrIP was introduced as a highly promising transferable interatomic potential, which we show here to generalize to new atom types with no alterations to the underlying model design. Benchmarking on COMP6 energy and force calculations, structure minimization tasks, torsion drives, and applications to molecules with unexpected conformational energy minima demonstrates TrIP2's high accuracy and transferability. Direct architectural comparisons demonstrate superior performance against ANI-2x, while holistic model evaluations─including training data and level-of-theory considerations─show comparative performance with state-of-the-art models like AIMNet2 and MACE-OFF23. Notably, TrIP2 achieves state-of-the-art force prediction performance on the COMP6 benchmarks and closely approaches DFT-optimized structures in torsion drives and geometry optimization tasks. Without requiring any architectural modifications, TrIP2 successfully capitalizes on additional training data to deliver enhanced generalizability and precision, establishing itself as a robust and scalable framework capable of accommodating future expansions or applications to new domains with minimal reengineering.