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We study the problem of generating diverse candidates in the context of Multi-Objective Optimization.
Environment and exposure to solvent of protein atoms. lysozyme and insulin
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Mnih, V., Badia, A. P., Mirza, M., Graves, A., Lillicrap, T., Harley, T., Silver, D., and Kavukcuoglu, K · 2016
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Pareto frontier learning with expensive correlated objectives
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Reinforcement learning with deep energy-based policies
Haarnoja, T., Tang, H., Abbeel, P., and Levine, S · 2017
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Non-convex multi-objective optimization
Pardalos, P. M., Žilinskas, A., Žilinskas, J., et al · 2017
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Attention is all you need
Vaswani, A., Shazeer, N., Parmar, N., Uszkoreit, J., Jones, L., Gomez, A. N., Kaiser, Ł., and Polosukhin, I · 2017
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The hunt for red fluorescent proteins
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Machine learning in drug discovery: a review
Dara, S., Dhamercherla, S., Jadav, S. S., Babu, C., and Ahsan, M. J · 2021
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Parallel bayesian optimization of multiple noisy objectives with expected hypervolume improvement
Daulton, S., Balandat, M., and Bakshy, E · 2021
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E2edna: Simulation protocol for dna aptamers with ligands
Kilgour, M., Liu, T., Walker, B. D., Ren, P., and Simine, L · 2021
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Pareto set learning for neural multi-objective combinatorial optimization
Lin, X., Yang, Z., and Zhang, Q · 2021
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Metal sensing by dna
Zhou, W., Saran, R., and Liu, J · 2017
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Thermometer encoding: One hot way to resist adversarial examples
Buckman, J., Roy, A., Raffel, C., and Goodfellow, I · 2018
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Multi-objective bayesian optimisation with preferences over objectives
Abdolshah, M., Shilton, A., Rana, S., Gupta, S., and Venkatesh, S · 2019
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Max-value entropy search for multi-objective bayesian optimization
Belakaria, S., Deshwal, A., and Doppa, J. R · 2019
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Discrete object generation with reversible inductive construction
Seff, A., Zhou, W., Damani, F., Doyle, A., and Adams, R. P · 2019
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A generalized algorithm for multi-objective reinforcement learning and policy adaptation
Yang, R., Sun, X., and Narasimhan, K · 2019
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{MARS}: Markov molecular sampling for multi-objective drug discovery
Xie, Y., Shi, C., Zhou, H., Yang, Y., Zhang, W., Yu, Y., and Li, L · 2021
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Challenges and opportunities for nucleic acid therapeutics
Corey, D. R., Damha, M. J., and Manoharan, M · 2022
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Multi-objective bayesian optimization over high-dimensional search spaces
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Bayesian Optimization
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A practical guide to multi-objective reinforcement learning and planning
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Biological sequence design with gflownets
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Discovering many diverse solutions with bayesian optimization
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Pareto conditioned networks
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Accelerating Bayesian optimization for biological sequence design with denoising autoencoders
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Multi-objective optimization by learning space partition
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Chapter 11. junction tree variational autoencoder for molecular graph generation
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