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FreeCG: Free the Design Space of Clebsch-Gordan Transform for Machine Learning Force Field

arXiv.org Artificial Intelligence

The Clebsch-Gordan Transform (CG transform) effectively encodes many-body interactions. Many studies have proven its accuracy in depicting atomic environments, although this comes with high computational needs. The computational burden of this challenge is hard to reduce due to the need for permutation equivariance, which limits the design space of the CG transform layer. We show that, implementing the CG transform layer on permutation-invariant inputs allows complete freedom in the design of this layer without affecting symmetry. Developing further on this premise, our idea is to create a CG transform layer that operates on permutation-invariant abstract edges generated from real edge information. We bring in group CG transform with sparse path, abstract edges shuffling, and attention enhancer to form a powerful and efficient CG transform layer. Our method, known as FreeCG, achieves State-of-The-Art (SoTA) results in force prediction for MD17, rMD17, MD22, and property prediction in QM9 datasets with notable enhancement. It introduces a novel paradigm for carrying out efficient and expressive CG transform in future geometric neural network designs.


A Sparse Grid Representation for Dynamic Three-Dimensional Worlds

AAAI Conferences

Grid representations offer many advantages for path planning. Lookups in grids are fast, due to the uniform memory layout, and it is easy to modify grids. But, grids often have significant memory requirements, they cannot directly represent more complex surfaces, and path planning is slower due to their high granularity representation of the world. The speed of path planning on grids has been addressed using abstract representations, such as has been documented in work on Dragon Age: Origins. The abstract representation used in this game was compact, preventing permanent changes to the grid. In this paper we introduce a sparse grid representation, where grid cells are only stored where necessary. From this sparse representation we incrementally build an abstract graph which represents possible movement in the world at a high-level of granularity. This sparse representation also allows the representation of three-dimensional worlds. This representation allows the world to be incrementally changed in under a millisecond, reducing the maximum memory required to store a map and abstraction from Dragon Age: Origins by nearly one megabyte. Fundamentally, the representation allows previously allocated but unused memory to be used in ways that result in higher-quality planning and more intelligent agents.


Edge Partitioning in Parallel Structured Duplicate Detection

AAAI Conferences

We show how edge partitioning, a technique originally developed for external-memory search, can be used to reduce the number of slow synchronization operations needed in parallel graph search. We show that edge partitioning improves on a previous technique called parallel structured duplicate detection by allowing a higher degree of concurrency, even for search problems with little or no inherent locality. For domain-independent graph search, we also show that edge partitioning significantly improves search speed by improving the efficiency of precondition checking. We demonstrate the effectiveness of this approach to parallel graph search for domain-independent STRIPS planning.