Today, we are thrilled to release TorchSim, a next-generation PyTorch-native atomistic simulation engine for the MLIP era. Using this technology, we unlock the path for a scientist to change the way they approach simulation, allowing them to simulate materials orders of magnitude faster.

The scientific process has not had a major change in over 100 years. Current material challenges require large teams of scientists all focused on a single problem, leading to incredibly slow timelines and exorbitant cost. At Radical AI, we envision a future that changes this framework, enabling a single scientist to solve multiple problems concurrently with the help of AI + autonomy. TorchSim is our first, public demonstration of this insurrectionary approach to science, and coupled with our self-driving lab will allow us to correlate direct properties of measured materials back to simulation in real-time and at an unprecedented scale.

TorchSim revolutionizes atomistic simulation in PyTorch to unlock 100x speedup over ASE and 100,000,000x speedup over DFT. Core mathematical operations are batched over many systems simultaneously, allowing GPU memory to be fully utilized while many systems are evolved in parallel. TorchSim reimplements the most popular molecular dynamics and optimization schemes, including NVE, NVT, NPT, gradient descent, and Frechet cell FIRE. All of this is wrapped in a convenient high-level API that supports trajectory reporting, automatic memory management, and integration with popular materials software and machine learning libraries.

We decided to make this package open-source because it is only one layer of our transformational Materials Flywheel™. Radical AI will sell materials to the industries that matter—energy, aerospace, defense, semiconductors, and automotive—all of which require advanced materials that we as a society cannot produce fast enough. Our hope is that TorchSim ignites a materials simulation revolution, enabling research teams everywhere to immerse themselves in the same world our scientists at Radical AI are living in today.

TorchSim is the first step on our path to fundamentally disrupting materials discovery and development. Radical AI is removing materials development as the biggest bottleneck to the world's most important industries, and in doing so, will become the materials company of tomorrow.

To the future.