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Generative models, especially diffusion models (DMs), have achieved promising results for generating feature-rich geometries and advancing foundational science problems such as molecule design.
Linear representations of finite groups , volume 42
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Jin, W., Barzilay, R., and Jaakkola, T · 2018
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Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules
Gebauer, N., Gastegger, M., and Schütt, K · 2019
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FlowSeq: Non-autoregressive conditional sequence generation with generative flow
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Se(3)-transformers: 3d roto-translation equivariant attention networks
Fuchs, F., Worrall, D., Fischer, V., and Welling, M · 2020
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Ghosh, P., Sajjadi, M. S. M., Vergari, A., Black, M., and Scholkopf, B · 2020
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A review of deep learning methods for antibodies
Graves, J., Byerly, J., Priego, E., Makkapati, N., Parish, S. V., Medellin, B., and Berrondo, M · 2020
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Ho, J., Jain, A., and Abbeel, P · 2020
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Masuda, T., Ragoza, M., and Koes, D. R · 2020
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Vahdat, A., Kreis, K., and Kautz, J · 2021
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Protein structure and sequence generation with equivariant denoising diffusion probabilistic models
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Jo, J., Lee, S., and Hwang, S. J · 2022
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Shi, C., Xu, M., Zhu, Z., Zhang, W., Zhang, M., and Tang, J · 2020
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Moflow: an invertible flow model for generating molecular graphs
Zang, C. and Wang, F · 2020
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A contrastive learning approach for training variational autoencoder priors
Aneja, J., Schwing, A., Kautz, J., and Vahdat, A · 2021
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Se (3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials
Batzner, S., Smidt, T. E., Sun, L., Mailoa, J. P., Kornbluth, M., Molinari, N., and Kozinsky, B · 2021
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Taming transformers for high-resolution image synthesis
Esser, P., Rombach, R., and Ommer, B · 2021
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Inverse design of 3d molecular structures with conditional generative neural networks
Gebauer, N. W., Gastegger, M., Hessmann, S. S., Müller, K.-R., and Schütt, K. T · 2021
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Learning from protein structure with geometric vector perceptrons
Jing, B., Eismann, S., Suriana, P., Townshend, R. J. L., and Dror, R · 2021
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Diffusion-LM improves controllable text generation
Li, X. L., Thickstun, J., Gulrajani, I., Liang, P., and Hashimoto, T · 2022
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Diffbp: Generative diffusion of 3d molecules for target protein binding
Lin, H., Huang, Y., Liu, M., Li, X., Ji, S., and Li, S. Z · 2022
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Antigen-specific antibody design and optimization with diffusion-based generative models for protein structures
Luo, S., Su, Y., Peng, X., Wang, S., Peng, J., and Ma, J · 2022
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SDEdit: Guided image synthesis and editing with stochastic differential equations
Meng, C., He, Y., Song, Y., Song, J., Wu, J., Zhu, J.-Y., and Ermon, S · 2022
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Pocket2mol: Efficient molecular sampling based on 3d protein pockets
Peng, X., Luo, S., Guan, J., Xie, Q., Peng, J., and Ma, J · 2022
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Fragment-based ligand generation guided by geometric deep learning on protein-ligand structure
Powers, A. S., Yu, H. H., Suriana, P., and Dror, R. O · 2022
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Hierarchical text-conditional image generation with clip latents
Ramesh, A., Dhariwal, P., Nichol, A., Chu, C., and Chen, M · 2022
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High-resolution image synthesis with latent diffusion models
Rombach, R., Blattmann, A., Lorenz, D., Esser, P., and Ommer, B · 2022
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Diffusion probabilistic modeling of protein backbones in 3d for the motif-scaffolding problem
Trippe, B. L., Yim, J., Tischer, D., Broderick, T., Baker, D., Barzilay, R., and Jaakkola, T · 2022
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Unsupervised learning of group invariant and equivariant representations
Winter, R., Bertolini, M., Le, T., Noe, F., and Clevert, D.-A · 2022
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Diffusion-based molecule generation with informative prior bridges
Wu, L., Gong, C., Liu, X., Ye, M., and qiang liu · 2022
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Geodiff: A geometric diffusion model for molecular conformation generation
Xu, M., Yu, L., Song, Y., Shi, C., Ermon, S., and Tang, J · 2022
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Vector-quantized image modeling with improved VQGAN
Yu, J., Li, X., Koh, J. Y., Zhang, H., Pang, R., Qin, J., Ku, A., Xu, Y., Baldridge, J., and Wu, Y · 2022
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LION: Latent point diffusion models for 3d shape generation
Zeng, X., Vahdat, A., Williams, F., Gojcic, Z., Litany, O., Fidler, S., and Kreis, K · 2022
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