Jiwei Liu

Sajad Darabi, Shayan Fazeli, Jiwei Liu et al.

Previous works have demonstrated the importance of considering different modalities on molecules, each of which provide a varied granularity of information for downstream property prediction tasks. Our method combines variants of the recent TransformerM architecture with Transformer, GNN, and ResNet backbone architectures. Models are trained on the 2D data, 3D data, and image modalities of molecular graphs. We ensemble these models with a HuberRegressor. The models are trained on 4 different train/validation splits of the original train + valid datasets. This yields a winning solution to the 2\textsuperscript{nd} edition of the OGB Large-Scale Challenge (2022) on the PCQM4Mv2 molecular property prediction dataset. Our proposed method achieves a test-challenge MAE of $0.0723$ and a validation MAE of $0.07145$. Total inference time for our solution is less than 2 hours. We open-source our code at https://github.com/jfpuget/NVIDIA-PCQM4Mv2.

Jiwei Liu, Bojan Tunguz, Gilberto Titericz

Black-box optimization is essential for tuning complex machine learning algorithms which are easier to experiment with than to understand. In this paper, we show that a simple ensemble of black-box optimization algorithms can outperform any single one of them. However, searching for such an optimal ensemble requires a large number of experiments. We propose a Multi-GPU-optimized framework to accelerate a brute force search for the optimal ensemble of black-box optimization algorithms by running many experiments in parallel. The lightweight optimizations are performed by CPU while expensive model training and evaluations are assigned to GPUs. We evaluate 15 optimizers by training 2.7 million models and running 541,440 optimizations. On a DGX-1, the search time is reduced from more than 10 days on two 20-core CPUs to less than 24 hours on 8-GPUs. With the optimal ensemble found by GPU-accelerated exhaustive search, we won the 2nd place of NeurIPS 2020 black-box optimization challenge.