Independent SE-Equivariant Models for End-to-End Rigid Protein Docking

Protein complex formation is a central problem in biology, being involved in most of the cell's processes, and essential for applications, e.g. drug design or protein engineering. We tackle rigid body protein-protein docking, i.e., computationally predicting the 3D structure of a protein-protein complex from the individual unbound structures, assuming no conformational change within the proteins happens during binding. We design a novel pairwise-independent SE(3)-equivariant graph matching network to predict the rotation and translation to place one of the proteins at the right docked position relative to the second protein. We mathematically guarantee a basic principle: the predicted complex is always identical regardless of the initial locations and orientations of the two structures. Our model, named EquiDock, approximates the binding pockets and predicts the docking poses using keypoint matching and alignment, achieved through optimal transport and a differentiable Kabsch algorithm. Empirically, we achieve significant running time improvements and often outperform existing docking software despite not relying on heavy candidate sampling, structure refinement, or templates.

MedPerf: Open Benchmarking Platform for Medical Artificial Intelligence using Federated Evaluation

Medical AI has tremendous potential to advance healthcare by supporting the evidence-based practice of medicine, personalizing patient treatment, reducing costs, and improving provider and patient experience. We argue that unlocking this potential requires a systematic way to measure the performance of medical AI models on large-scale heterogeneous data. To meet this need, we are building MedPerf, an open framework for benchmarking machine learning in the medical domain. MedPerf will enable federated evaluation in which models are securely distributed to different facilities for evaluation, thereby empowering healthcare organizations to assess and verify the performance of AI models in an efficient and human-supervised process, while prioritizing privacy. We describe the current challenges healthcare and AI communities face, the need for an open platform, the design philosophy of MedPerf, its current implementation status, and our roadmap. We call for researchers and organizations to join us in creating the MedPerf open benchmarking platform.

Benchmarking TinyML Systems: Challenges and Direction

Recent advancements in ultra-low-power machine learning (TinyML) hardware promises to unlock an entirely new class of smart applications. However, continued progress is limited by the lack of a widely accepted benchmark for these systems. Benchmarking allows us to measure and thereby systematically compare, evaluate, and improve the performance of systems. In this position paper, we present the current landscape of TinyML and discuss the challenges and direction towards developing a fair and useful hardware benchmark for TinyML workloads. Our viewpoints reflect the collective thoughts of the TinyMLPerf working group that is comprised of 30 organizations.

MLPerf Training Benchmark

Machine learning is experiencing an explosion of software and hardware solutions, and needs industry-standard performance benchmarks to drive design and enable competitive evaluation. However, machine learning training presents a number of unique challenges to benchmarking that do not exist in other domains: (1) some optimizations that improve training throughput actually increase time to solution, (2) training is stochastic and time to solution has high variance, and (3) the software and hardware systems are so diverse that they cannot be fairly benchmarked with the same binary, code, or even hyperparameters. We present MLPerf, a machine learning benchmark that overcomes these challenges. We quantitatively evaluate the efficacy of MLPerf in driving community progress on performance and scalability across two rounds of results from multiple vendors.