Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we describe a pre-training technique that utilizes large datasets of 3D molecular structures at equilibrium to learn meaningful representations for downstream tasks. Inspired by recent advances in noise regularization, our pre-training objective is based on denoising. Relying on the well-known link between denoising autoencoders and score-matching, we also show that the objective corresponds to learning a molecular force field -arising from approximating the physical state distribution with a mixture of Gaussians -directly from equilibrium structures. Our experiments demonstrate that using this pre-training objective significantly improves performance on multiple benchmarks, achieving a new state-of-the-art on the majority of targets in the widely used QM9 dataset. Our analysis then provides practical insights into the effects of different factors -dataset sizes, model size and architecture, and the choice of upstream and downstream datasets -on pre-training.

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The rapid rise in demand for training large neural network architectures has brought into focus the need for partitioning strategies, for example by using data, model, or pipeline parallelism. Implementing these methods is increasingly supported through program primitives, but identifying efficient partitioning strategies requires expensive experimentation and expertise. We present the prototype of an automated partitioner that seamlessly integrates into existing compilers and existing user workflows. Our partitioner enables SPMD-style parallelism that encompasses data parallelism and parameter/activation sharding. Through a combination of inductive tactics and search in a platform-independent partitioning IR, automap can recover expert partitioning strategies such as Megatron sharding for transformer layers.