Deep learning in protein structural modeling and design

W Gao, SP Mahajan, J Sulam, JJ Gray - Patterns, 2020 - cell.com
Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and
powerful computational resources, impacting many fields, including protein structural …

MLCAD: A survey of research in machine learning for CAD keynote paper

M Rapp, H Amrouch, Y Lin, B Yu… - … on Computer-Aided …, 2021 - ieeexplore.ieee.org
Due to the increasing size of integrated circuits (ICs), their design and optimization phases
(ie, computer-aided design, CAD) grow increasingly complex. At design time, a large design …

Is conditional generative modeling all you need for decision-making?

A Ajay, Y Du, A Gupta, J Tenenbaum… - arxiv preprint arxiv …, 2022 - arxiv.org
Recent improvements in conditional generative modeling have made it possible to generate
high-quality images from language descriptions alone. We investigate whether these …

Autonomous navigation of stratospheric balloons using reinforcement learning

MG Bellemare, S Candido, PS Castro, J Gong… - Nature, 2020 - nature.com
Efficiently navigating a superpressure balloon in the stratosphere requires the integration of
a multitude of cues, such as wind speed and solar elevation, and the process is complicated …

Benchmarking graph neural networks

VP Dwivedi, CK Joshi, AT Luu, T Laurent… - Journal of Machine …, 2023 - jmlr.org
In the last few years, graph neural networks (GNNs) have become the standard toolkit for
analyzing and learning from data on graphs. This emerging field has witnessed an extensive …

Physics-informed machine learning: A survey on problems, methods and applications

Z Hao, S Liu, Y Zhang, C Ying, Y Feng, H Su… - arxiv preprint arxiv …, 2022 - arxiv.org
Recent advances of data-driven machine learning have revolutionized fields like computer
vision, reinforcement learning, and many scientific and engineering domains. In many real …

Kohn-Sham equations as regularizer: Building prior knowledge into machine-learned physics

L Li, S Hoyer, R Pederson, R Sun, ED Cubuk, P Riley… - Physical review …, 2021 - APS
Including prior knowledge is important for effective machine learning models in physics and
is usually achieved by explicitly adding loss terms or constraints on model architectures …

Learning collaborative policies to solve np-hard routing problems

M Kim, J Park - Advances in Neural Information …, 2021 - proceedings.neurips.cc
Recently, deep reinforcement learning (DRL) frameworks have shown potential for solving
NP-hard routing problems such as the traveling salesman problem (TSP) without problem …

Quantum circuit optimization with deep reinforcement learning

T Fösel, MY Niu, F Marquardt, L Li - arxiv preprint arxiv:2103.07585, 2021 - arxiv.org
A central aspect for operating future quantum computers is quantum circuit optimization, ie,
the search for efficient realizations of quantum algorithms given the device capabilities. In …

Conservative objective models for effective offline model-based optimization

B Trabucco, A Kumar, X Geng… - … on Machine Learning, 2021 - proceedings.mlr.press
In this paper, we aim to solve data-driven model-based optimization (MBO) problems, where
the goal is to find a design input that maximizes an unknown objective function provided …