| key,title,authors,year,venue,doi,publication_url,metadata_source,verified_date,verification | |
| albergo2025stochasticinterpolants,Stochastic Interpolants: A Unifying Framework for Flows and Diffusions,Michael Albergo and Nicholas M. Boffi and Eric Vanden-Eijnden,2025,Journal of Machine Learning Research,,http://jmlr.org/papers/v26/23-1605.html,https://www.jmlr.org/papers/v26/23-1605.bib,2026-09-12,Official publisher BibTeX imported. | |
| austin2021d3pm,Structured Denoising Diffusion Models in Discrete State-Spaces,"Austin, Jacob and Johnson, Daniel D. and Ho, Jonathan and Tarlow, Daniel and van den Berg, Rianne",2021,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2021/hash/958c530554f78bcd8e97125b70e6973d-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2021/hash/958c530554f78bcd8e97125b70e6973d-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| backward,Optimizing Backward Policies in GFlowNets via Trajectory Likelihood Maximization,"Gritsaev, Timofei and Morozov, Nikita and Samsonov, Sergey and Tiapkin, Daniil",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/f3efbcfe76bed022a37c5aeb1daf2326-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/f3efbcfe76bed022a37c5aeb1daf2326-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| boffi2025flowmapmatching,Flow map matching with stochastic interpolants: A mathematical framework for consistency models,Nicholas Matthew Boffi and Michael Samuel Albergo and Eric Vanden-Eijnden,2025,Transactions on Machine Learning Research,,https://openreview.net/forum?id=cqDH0e6ak2,https://jmlr.org/tmlr/papers/bib/cqDH0e6ak2.bib,2026-09-12,Official publisher BibTeX imported. | |
| boffi2025selfdistillation,How to build a consistency model: Learning flow maps via self-distillation,"Boffi, Nicholas and Albergo, Michael and Vanden-Eijnden, Eric",2025,Advances in Neural Information Processing Systems,10.52202/085713-1121,https://proceedings.neurips.cc/paper_files/paper/2025/hash/2ff3605c9e442d55156d99fe4f5f228d-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2025/hash/2ff3605c9e442d55156d99fe4f5f228d-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| caco2,ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting,"Wang, Ning-Ning and Dong, Jie and Deng, Yin-Hua and Zhu, Min-Feng and Wen, Ming and Yao, Zhi-Jiang and Lu, Ai-Ping and Wang, Jian-Bing and Cao, Dong-Sheng",2016,Journal of Chemical Information and Modeling,10.1021/acs.jcim.5b00642,https://doi.org/10.1021/acs.jcim.5b00642,https://api.crossref.org/works/10.1021/acs.jcim.5b00642,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| campbell2022continuoustimediscrete,A Continuous Time Framework for Discrete Denoising Models,"Campbell, Andrew and Benton, Joe and De Bortoli, Valentin and Rainforth, Thomas and Deligiannidis, George and Doucet, Arnaud",2022,Advances in Neural Information Processing Systems,10.52202/068431-2049,https://proceedings.neurips.cc/paper_files/paper/2022/hash/b5b528767aa35f5b1a60fe0aaeca0563-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2022/hash/b5b528767aa35f5b1a60fe0aaeca0563-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| campbell2024generativeflows,Generative Flows on Discrete State-Spaces: Enabling Multimodal Flows with Applications to Protein Co-Design,"Campbell, Andrew and Yim, Jason and Barzilay, Regina and Rainforth, Tom and Jaakkola, Tommi",2024,Proceedings of the 41st International Conference on Machine Learning,,https://proceedings.mlr.press/v235/campbell24a.html,https://proceedings.mlr.press/v235/campbell24a.html,2026-09-12,Official publisher BibTeX imported. | |
| cbas,Conditioning by adaptive sampling for robust design,"Brookes, David and Park, Hahnbeom and Listgarten, Jennifer",2019,Proceedings of the 36th International Conference on Machine Learning,,https://proceedings.mlr.press/v97/brookes19a.html,https://proceedings.mlr.press/v97/brookes19a.html,2026-09-12,Official publisher BibTeX imported. | |
| cgflow,Compositional Flows for 3{D} Molecule and Synthesis Pathway Co-design,"Shen, Tony and Seo, Seonghwan and Irwin, Ross and Didi, Kieran and Olsson, Simon and Kim, Woo Youn and Ester, Martin",2025,Proceedings of the 42nd International Conference on Machine Learning,,https://proceedings.mlr.press/v267/shen25b.html,https://proceedings.mlr.press/v267/shen25b.html,2026-09-12,Official publisher BibTeX imported. | |
| chembo,ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations,"Korovina, Ksenia and Xu, Sailun and Kandasamy, Kirthevasan and Neiswanger, Willie and Poczos, Barnabas and Schneider, Jeff and Xing, Eric",2020,Proceedings of the Twenty Third International Conference on Artificial Intelligence and Statistics,,https://proceedings.mlr.press/v108/korovina20a.html,https://proceedings.mlr.press/v108/korovina20a.html,2026-09-12,Official publisher BibTeX imported. | |
| chen2018neuralode,Neural Ordinary Differential Equations,"Chen, Ricky T. Q. and Rubanova, Yulia and Bettencourt, Jesse and Duvenaud, David K",2018,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2018/file/69386f6bb1dfed68692a24c8686939b9-Paper.pdf,https://proceedings.neurips.cc/paper_files/paper/2018/file/69386f6bb1dfed68692a24c8686939b9-Bibtex.bib,2026-09-12,Official publisher BibTeX imported. | |
| coms,Conservative Objective Models for Effective Offline Model-Based Optimization,"Trabucco, Brandon and Kumar, Aviral and Geng, Xinyang and Levine, Sergey",2021,Proceedings of the 38th International Conference on Machine Learning,,https://proceedings.mlr.press/v139/trabucco21a.html,https://proceedings.mlr.press/v139/trabucco21a.html,2026-09-12,Official publisher BibTeX imported. | |
| designbench,Design-Bench: Benchmarks for Data-Driven Offline Model-Based Optimization,"Trabucco, Brandon and Geng, Xinyang and Kumar, Aviral and Levine, Sergey",2022,Proceedings of the 39th International Conference on Machine Learning,,https://proceedings.mlr.press/v162/trabucco22a.html,https://proceedings.mlr.press/v162/trabucco22a.html,2026-09-12,Official publisher BibTeX imported. | |
| dsb,"Diffusion Schr\""odinger Bridge with Applications to Score-Based Generative Modeling","De Bortoli, Valentin and Thornton, James and Heng, Jeremy and Doucet, Arnaud",2021,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2021/hash/940392f5f32a7ade1cc201767cf83e31-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2021/hash/940392f5f32a7ade1cc201767cf83e31-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| extratrees,Extremely randomized trees,"Geurts, Pierre and Ernst, Damien and Wehenkel, Louis",2006,Machine Learning,10.1007/s10994-006-6226-1,https://doi.org/10.1007/s10994-006-6226-1,https://api.crossref.org/works/10.1007/s10994-006-6226-1,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| frans2025shortcutmodels,One Step Diffusion via Shortcut Models,"Frans, Kevin and Hafner, Danijar and Levine, Sergey and Abbeel, Pieter",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/559a0998fab1d19b80e7e43a5852401c-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/559a0998fab1d19b80e7e43a5852401c-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| gat2024discreteflowmatching,Discrete Flow Matching,"Gat, Itai and Remez, Tal and Shaul, Neta and Kreuk, Felix and Chen, Ricky T. Q. and Synnaeve, Gabriel and Adi, Yossi and Lipman, Yaron",2024,Advances in Neural Information Processing Systems,10.52202/079017-4239,https://proceedings.neurips.cc/paper_files/paper/2024/hash/f0d629a734b56a642701bba7bc8bb3ed-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2024/hash/f0d629a734b56a642701bba7bc8bb3ed-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| gcpn,Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation,"You, Jiaxuan and Liu, Bowen and Ying, Zhitao and Pande, Vijay and Leskovec, Jure",2018,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2018/file/d60678e8f2ba9c540798ebbde31177e8-Paper.pdf,https://proceedings.neurips.cc/paper_files/paper/2018/file/d60678e8f2ba9c540798ebbde31177e8-Bibtex.bib,2026-09-12,Official publisher BibTeX imported. | |
| geng2025meanflows,Mean Flows for One-step Generative Modeling,"Geng, Zhengyang and Deng, Mingyang and Bai, Xingjian and Kolter, Zico and He, Kaiming",2025,Advances in Neural Information Processing Systems,10.52202/085713-2534,https://proceedings.neurips.cc/paper_files/paper/2025/hash/6d13e085b79d454da5910e4ca82a3d9d-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2025/hash/6d13e085b79d454da5910e4ca82a3d9d-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| gfn,Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation,"Bengio, Emmanuel and Jain, Moksh and Korablyov, Maksym and Precup, Doina and Bengio, Yoshua",2021,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2021/hash/e614f646836aaed9f89ce58e837e2310-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2021/hash/e614f646836aaed9f89ce58e837e2310-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| gfnfoundations,GFlowNet Foundations,Yoshua Bengio and Salem Lahlou and Tristan Deleu and Edward J. Hu and Mo Tiwari and Emmanuel Bengio,2023,Journal of Machine Learning Research,,http://jmlr.org/papers/v24/22-0364.html,https://jmlr.org/papers/v24/22-0364.bib,2026-09-12,Official publisher BibTeX imported. | |
| grammarvae,Grammar Variational Autoencoder,Matt J. Kusner and Brooks Paige and Jos{\'e} Miguel Hern{\'a}ndez-Lobato,2017,Proceedings of the 34th International Conference on Machine Learning,,https://proceedings.mlr.press/v70/kusner17a.html,https://proceedings.mlr.press/v70/kusner17a.html,2026-09-12,Official publisher BibTeX imported. | |
| guacamol,GuacaMol: Benchmarking Models for de Novo Molecular Design,"Brown, Nathan and Fiscato, Marco and Segler, Marwin H.S. and Vaucher, Alain C.",2019,Journal of Chemical Information and Modeling,10.1021/acs.jcim.8b00839,https://doi.org/10.1021/acs.jcim.8b00839,https://api.crossref.org/works/10.1021/acs.jcim.8b00839,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| ho2020ddpm,Denoising Diffusion Probabilistic Models,"Ho, Jonathan and Jain, Ajay and Abbeel, Pieter",2020,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2020/hash/4c5bcfec8584af0d967f1ab10179ca4b-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2020/hash/4c5bcfec8584af0d967f1ab10179ca4b-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| holderrieth2025generatormatching,Generator Matching: Generative modeling with arbitrary Markov processes,"Holderrieth, Peter and Havasi, Marton and Yim, Jason and Shaul, Neta and Gat, Itai and Jaakkola, Tommi and Karrer, Brian and Chen, Ricky T. Q. and Lipman, Yaron",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/819aaee144cb40e887a4aa9e781b1547-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/819aaee144cb40e887a4aa9e781b1547-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| holderrieth2026diamondmaps,Diamond Maps: Efficient Reward Alignment via Stochastic Flow Maps,Peter Holderrieth and Douglas Chen and Luca Eyring and Ishin Shah and Giri Anantharaman and Yutong He and Zeynep Akata and Tommi Jaakkola and Nicholas Boffi and Max Simchowitz,2026,International Conference on Machine Learning,,https://icml.cc/virtual/2026/poster/61156,https://icml.cc/virtual/2026/poster/61156,2026-09-12,"Title, author list, year, and acceptance checked against official conference program." | |
| holderrieth2026glass,GLASS Flows: Efficient Inference for Reward Alignment of Flow and Diffusion Models,"Holderrieth, Peter and Singer, Uriel and Jaakkola, Tommi and Chen, Ricky T. Q. and Lipman, Yaron and Karrer, Brian",2026,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2026/hash/ad6ac52e02e14e0f2ddc0d4587ab47f1-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2026/hash/ad6ac52e02e14e0f2ddc0d4587ab47f1-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| imf,"Diffusion Schr\""odinger Bridge Matching","Shi, Yuyang and De Bortoli, Valentin and Campbell, Andrew and Doucet, Arnaud",2023,Advances in Neural Information Processing Systems,10.52202/075280-2717,https://proceedings.neurips.cc/paper_files/paper/2023/hash/c428adf74782c2092d254329b6b02482-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2023/hash/c428adf74782c2092d254329b6b02482-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| jtvae,Junction Tree Variational Autoencoder for Molecular Graph Generation,"Jin, Wengong and Barzilay, Regina and Jaakkola, Tommi",2018,Proceedings of the 35th International Conference on Machine Learning,,https://proceedings.mlr.press/v80/jin18a.html,https://proceedings.mlr.press/v80/jin18a.html,2026-09-12,Official publisher BibTeX imported. | |
| kim2024ctm,Consistency Trajectory Models: Learning Probability Flow ODE Trajectory of Diffusion,"Kim, Dongjun and Lai, Chieh-Hsin and Liao, WeiHsiang and Murata, Naoki and Takida, Yuhta and Uesaka, Toshimitsu and He, Yutong and Mitsufuji, Yuki and Ermon, Stefano",2024,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2024/hash/c204d12afa0175285e5aac65188808b4-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2024/hash/c204d12afa0175285e5aac65188808b4-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| kiyohara2025neuralstochasticflows,Neural Stochastic Flows: Solver-Free Modelling and Inference for SDE Solutions,"Kiyohara, Naoki and Johns, Edward and Li, Yingzhen",2025,Advances in Neural Information Processing Systems,10.52202/085713-0571,https://proceedings.neurips.cc/paper_files/paper/2025/hash/18abbeef8cfe9203fdf9053c9c4fe191-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2025/hash/18abbeef8cfe9203fdf9053c9c4fe191-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| lipman2023flowmatching,Flow Matching for Generative Modeling,Yaron Lipman and Ricky T. Q. Chen and Heli Ben-Hamu and Maximilian Nickel and Matthew Le,2023,International Conference on Learning Representations,,https://iclr.cc/virtual/2023/poster/11309,https://iclr.cc/virtual/2023/poster/11309,2026-09-12,"Title, author list, year, and acceptance checked against official conference program." | |
| litpcba,LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening,"Tran-Nguyen, Viet-Khoa and Jacquemard, C\'elien and Rognan, Didier",2020,Journal of Chemical Information and Modeling,10.1021/acs.jcim.0c00155,https://doi.org/10.1021/acs.jcim.0c00155,https://api.crossref.org/works/10.1021/acs.jcim.0c00155,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| liu2023rectifiedflow,Flow Straight and Fast: Learning to Generate and Transfer Data with Rectified Flow,Xingchao Liu and Chengyue Gong and Qiang Liu,2023,International Conference on Learning Representations,,https://iclr.cc/virtual/2023/poster/11266,https://iclr.cc/virtual/2023/poster/11266,2026-09-12,"Title, author list, year, and acceptance checked against official conference program." | |
| lou2024sedd,Discrete Diffusion Modeling by Estimating the Ratios of the Data Distribution,"Lou, Aaron and Meng, Chenlin and Ermon, Stefano",2024,Proceedings of the 41st International Conference on Machine Learning,,https://proceedings.mlr.press/v235/lou24a.html,https://proceedings.mlr.press/v235/lou24a.html,2026-09-12,Official publisher BibTeX imported. | |
| mccallum2026strongstochasticflowmaps,Strong Stochastic Flow Maps,"McCallum, Sam and Blasingame, Zander W. and Herschell, Timothy and Rindtorff, Niklas and Tong, Alexander and Foster, James",2026,ICML Workshop on Structured Probabilistic Inference and Generative Modeling,,https://openreview.net/forum?id=X0Bj1j4vbW,https://spigmworkshop2026.github.io/papers/,2026-09-12,Workshop acceptance verified on official program. Author metadata checked against arXiv 2606.01086. Workshop version cited. | |
| min,Model Inversion Networks for Model-Based Optimization,"Kumar, Aviral and Levine, Sergey",2020,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2020/hash/373e4c5d8edfa8b74fd4b6791d0cf6dc-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2020/hash/373e4c5d8edfa8b74fd4b6791d0cf6dc-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| mmd,A Kernel Two-Sample Test,"Arthur Gretton and Karsten M. Borgwardt and Malte J. Rasch and Bernhard Sch{{\""o}}lkopf and Alexander Smola",2012,Journal of Machine Learning Research,,http://jmlr.org/papers/v13/gretton12a.html,https://www.jmlr.org/papers/v13/gretton12a.bib,2026-09-12,Official publisher BibTeX imported. | |
| mogfn,Multi-Objective {GF}low{N}ets,"Jain, Moksh and Raparthy, Sharath Chandra and Hern\'{a}ndez-Garc\'{\i}a, Alex and Rector-Brooks, Jarrid and Bengio, Yoshua and Miret, Santiago and Bengio, Emmanuel",2023,Proceedings of the 40th International Conference on Machine Learning,,https://proceedings.mlr.press/v202/jain23a.html,https://proceedings.mlr.press/v202/jain23a.html,2026-09-12,Official publisher BibTeX imported. | |
| moleculenet,MoleculeNet: a benchmark for molecular machine learning,"Wu, Zhenqin and Ramsundar, Bharath and Feinberg, Evan~N. and Gomes, Joseph and Geniesse, Caleb and Pappu, Aneesh S. and Leswing, Karl and Pande, Vijay",2018,Chemical Science,10.1039/c7sc02664a,https://doi.org/10.1039/c7sc02664a,https://api.crossref.org/works/10.1039/c7sc02664a,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| molopt,{M}ol{D}iff: Addressing the Atom-Bond Inconsistency Problem in 3{D} Molecule Diffusion Generation,"Peng, Xingang and Guan, Jiaqi and Liu, Qiang and Ma, Jianzhu",2023,Proceedings of the 40th International Conference on Machine Learning,,https://proceedings.mlr.press/v202/peng23b.html,https://proceedings.mlr.press/v202/peng23b.html,2026-09-12,Official publisher BibTeX imported. | |
| morgan,Extended-Connectivity Fingerprints,"Rogers, David and Hahn, Mathew",2010,Journal of Chemical Information and Modeling,10.1021/ci100050t,https://doi.org/10.1021/ci100050t,https://api.crossref.org/works/10.1021/ci100050t,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| moses,Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models,"Polykovskiy, Daniil and Zhebrak, Alexander and Sanchez-Lengeling, Benjamin and Golovanov, Sergey and Tatanov, Oktai and Belyaev, Stanislav and Kurbanov, Rauf and Artamonov, Aleksey and Aladinskiy, Vladimir and Veselov, Mark and Kadurin, Artur and Johansson, Simon and Chen, Hongming and Nikolenko, Sergey and Aspuru-Guzik, Al\'an and Zhavoronkov, Alex",2020,Frontiers in Pharmacology,10.3389/fphar.2020.565644,https://doi.org/10.3389/fphar.2020.565644,https://api.crossref.org/works/10.3389/fphar.2020.565644,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| pmo,Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization,"Gao, Wenhao and Fu, Tianfan and Sun, Jimeng and Coley, Connor",2022,Advances in Neural Information Processing Systems,10.52202/068431-1551,https://proceedings.neurips.cc/paper_files/paper/2022/hash/8644353f7d307baaf29bc1e56fe8e0ec-Abstract-Datasets_and_Benchmarks.html,https://proceedings.neurips.cc/paper_files/paper/2022/hash/8644353f7d307baaf29bc1e56fe8e0ec-Abstract-Datasets_and_Benchmarks.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| potaptchik2026metaflowmaps,Meta Flow Maps enable scalable reward alignment,Peter Potaptchik and Adhi Saravanan and Abbas Mammadov and Alvaro Prat and Michael Albergo and Yee-Whye Teh,2026,International Conference on Machine Learning,,https://icml.cc/virtual/2026/poster/64766,https://icml.cc/virtual/2026/poster/64766,2026-09-12,"Title, author list, year, and acceptance checked against official conference program." | |
| qed,Quantifying the chemical beauty of drugs,"Bickerton, G. Richard and Paolini, Gaia V. and Besnard, J\'er\'emy and Muresan, Sorel and Hopkins, Andrew L.",2012,Nature Chemistry,10.1038/nchem.1243,https://doi.org/10.1038/nchem.1243,https://api.crossref.org/works/10.1038/nchem.1243,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| retrostar,Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search,"Chen, Binghong and Li, Chengtao and Dai, Hanjun and Song, Le",2020,Proceedings of the 37th International Conference on Machine Learning,,https://proceedings.mlr.press/v119/chen20k.html,https://proceedings.mlr.press/v119/chen20k.html,2026-09-12,Official publisher BibTeX imported. | |
| rff,Random Features for Large-Scale Kernel Machines,"Rahimi, Ali and Recht, Benjamin",2007,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2007/file/013a006f03dbc5392effeb8f18fda755-Paper.pdf,https://proceedings.neurips.cc/paper_files/paper/2007/file/013a006f03dbc5392effeb8f18fda755-Bibtex.bib,2026-09-12,Official publisher BibTeX imported. | |
| rxnflow,Generative Flows on Synthetic Pathway for Drug Design,"Seo, Seonghwan and Kim, Minsu and Shen, Tony and Ester, Martin and Park, Jinkyoo and Ahn, Sungsoo and Kim, Woo Youn",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/24d36eee157559e0d2549455fba28f6a-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/24d36eee157559e0d2549455fba28f6a-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| sabour2025alignyourflow,Align Your Flow: Scaling Continuous-Time Flow Map Distillation,"Sabour, Amirmojtaba and Fidler, Sanja and Kreis, Karsten",2025,Advances in Neural Information Processing Systems,10.52202/085713-4900,https://proceedings.neurips.cc/paper_files/paper/2025/hash/d79ac139911df25d27f14bbf008deaee-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2025/hash/d79ac139911df25d27f14bbf008deaee-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| sac,Soft Actor-Critic: Off-Policy Maximum Entropy Deep Reinforcement Learning with a Stochastic Actor,"Haarnoja, Tuomas and Zhou, Aurick and Abbeel, Pieter and Levine, Sergey",2018,Proceedings of the 35th International Conference on Machine Learning,,https://proceedings.mlr.press/v80/haarnoja18b.html,https://proceedings.mlr.press/v80/haarnoja18b.html,2026-09-12,Official publisher BibTeX imported. | |
| sahoo2024mdlm,Simple and Effective Masked Diffusion Language Models,"Sahoo, Subham S. and Arriola, Marianne and Schiff, Yair and Gokaslan, Aaron and Marroquin, Edgar and Chiu, Justin T. and Rush, Alexander and Kuleshov, Volodymyr",2024,Advances in Neural Information Processing Systems,10.52202/079017-4135,https://proceedings.neurips.cc/paper_files/paper/2024/hash/eb0b13cc515724ab8015bc978fdde0ad-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2024/hash/eb0b13cc515724ab8015bc978fdde0ad-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| scaffolds,The Properties of Known Drugs. 1. Molecular Frameworks,"Bemis, Guy W. and Murcko, Mark A.",1996,Journal of Medicinal Chemistry,10.1021/jm9602928,https://doi.org/10.1021/jm9602928,https://api.crossref.org/works/10.1021/jm9602928,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| sf2m,"Simulation-Free {S}chr\""odinger Bridges via Score and Flow Matching","Tong, Alexander Y. and Malkin, Nikolay and Fatras, Kilian and Atanackovic, Lazar and Zhang, Yanlei and Huguet, Guillaume and Wolf, Guy and Bengio, Yoshua",2024,Proceedings of The 27th International Conference on Artificial Intelligence and Statistics,,https://proceedings.mlr.press/v238/tong24a.html,https://proceedings.mlr.press/v238/tong24a.html,2026-09-12,Official publisher BibTeX imported. | |
| shaul2025generaldiscretepaths,Flow Matching with General Discrete Paths: A Kinetic-Optimal Perspective,"Shaul, Neta and Gat, Itai and Havasi, Marton and Severo, Daniel and Sriram, Anuroop and Holderrieth, Peter and Karrer, Brian and Lipman, Yaron and Chen, Ricky T. Q.",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/29cd7f8331d13ede6dc6d6ef3dfacb70-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/29cd7f8331d13ede6dc6d6ef3dfacb70-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| shi2024simplifiedmasked,Simplified and Generalized Masked Diffusion for Discrete Data,"Shi, Jiaxin and Han, Kehang and Wang, Zhe and Doucet, Arnaud and Titsias, Michalis",2024,Advances in Neural Information Processing Systems,10.52202/079017-3277,https://proceedings.neurips.cc/paper_files/paper/2024/hash/bad233b9849f019aead5e5cc60cef70f-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2024/hash/bad233b9849f019aead5e5cc60cef70f-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| sohldickstein2015nonequilibrium,Deep Unsupervised Learning using Nonequilibrium Thermodynamics,"Sohl-Dickstein, Jascha and Weiss, Eric and Maheswaranathan, Niru and Ganguli, Surya",2015,Proceedings of the 32nd International Conference on Machine Learning,,https://proceedings.mlr.press/v37/sohl-dickstein15.html,https://proceedings.mlr.press/v37/sohl-dickstein15.html,2026-09-12,Official publisher BibTeX imported. | |
| song2021scorebased,Score-Based Generative Modeling through Stochastic Differential Equations,Yang Song and Jascha Sohl-Dickstein and Durk Kingma and Abhishek Kumar and Stefano Ermon and Ben Poole,2021,International Conference on Learning Representations,,https://iclr.cc/virtual/2021/poster/3177,https://iclr.cc/virtual/2021/poster/3177,2026-09-12,"Title, author list, year, and acceptance checked against official conference program." | |
| song2023consistencymodels,Consistency Models,"Song, Yang and Dhariwal, Prafulla and Chen, Mark and Sutskever, Ilya",2023,Proceedings of the 40th International Conference on Machine Learning,,https://proceedings.mlr.press/v202/song23a.html,https://proceedings.mlr.press/v202/song23a.html,2026-09-12,Official publisher BibTeX imported. | |
| stark2024dirichletflow,{D}irichlet Flow Matching with Applications to {DNA} Sequence Design,"Stark, Hannes and Jing, Bowen and Wang, Chenyu and Corso, Gabriele and Berger, Bonnie and Barzilay, Regina and Jaakkola, Tommi",2024,Proceedings of the 41st International Conference on Machine Learning,,https://proceedings.mlr.press/v235/stark24b.html,https://proceedings.mlr.press/v235/stark24b.html,2026-09-12,Official publisher BibTeX imported. | |
| subtb,Learning {GF}low{N}ets From Partial Episodes For Improved Convergence And Stability,"Madan, Kanika and Rector-Brooks, Jarrid and Korablyov, Maksym and Bengio, Emmanuel and Jain, Moksh and Nica, Andrei Cristian and Bosc, Tom and Bengio, Yoshua and Malkin, Nikolay",2023,Proceedings of the 40th International Conference on Machine Learning,,https://proceedings.mlr.press/v202/madan23a.html,https://proceedings.mlr.press/v202/madan23a.html,2026-09-12,Official publisher BibTeX imported. | |
| synflownet,SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints,"Cretu, Miruna and Harris, Charles and Igashov, Ilia and Schneuing, Arne and Segler, Marwin and Correia, Bruno and Roy, Julien and Bengio, Emmanuel and Lio, Pietro",2025,International Conference on Learning Representations,,https://proceedings.iclr.cc/paper_files/paper/2025/hash/7495fa446f10e9edef6e47b2d327596e-Abstract-Conference.html,https://proceedings.iclr.cc/paper_files/paper/2025/hash/7495fa446f10e9edef6e47b2d327596e-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| synthemol,Generative AI for designing and validating easily synthesizable and structurally novel antibiotics,"Swanson, Kyle and Liu, Gary and Catacutan, Denise B. and Arnold, Autumn and Zou, James and Stokes, Jonathan M.",2024,Nature Machine Intelligence,10.1038/s42256-024-00809-7,https://doi.org/10.1038/s42256-024-00809-7,https://doi.org/10.1038/s42256-024-00809-7,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| synthesisdags,Barking up the right tree: an approach to search over molecule synthesis DAGs,"Bradshaw, John and Paige, Brooks and Kusner, Matt J. and Segler, Marwin and Hern\'andez-Lobato, Jos\'e Miguel",2020,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2020/hash/4cc05b35c2f937c5bd9e7d41d3686fff-Abstract.html,https://proceedings.neurips.cc/paper_files/paper/2020/hash/4cc05b35c2f937c5bd9e7d41d3686fff-Abstract.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| synthesizable,A Model to Search for Synthesizable Molecules,"Bradshaw, John and Paige, Brooks and Kusner, Matt J and Segler, Marwin and Hern\'{a}ndez-Lobato, Jos\'{e} Miguel",2019,Advances in Neural Information Processing Systems,,https://proceedings.neurips.cc/paper_files/paper/2019/file/46d0671dd4117ea366031f87f3aa0093-Paper.pdf,https://proceedings.neurips.cc/paper_files/paper/2019/hash/46d0671dd4117ea366031f87f3aa0093-Abstract.html,2026-09-12,Official publisher BibTeX imported. | |
| targetdiff,{D}ecomp{D}iff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design,"Guan, Jiaqi and Zhou, Xiangxin and Yang, Yuwei and Bao, Yu and Peng, Jian and Ma, Jianzhu and Liu, Qiang and Wang, Liang and Gu, Quanquan",2023,Proceedings of the 40th International Conference on Machine Learning,,https://proceedings.mlr.press/v202/guan23a.html,https://proceedings.mlr.press/v202/guan23a.html,2026-09-12,Official publisher BibTeX imported. | |
| tb,Trajectory balance: Improved credit assignment in GFlowNets,"Whitammer, Esmeralda S. and Jain, Moksh and Bengio, Emmanuel and Sun, Chen and Bengio, Yoshua",2022,Advances in Neural Information Processing Systems,10.52202/068431-0431,https://proceedings.neurips.cc/paper_files/paper/2022/hash/27b51baca8377a0cf109f6ecc15a0f70-Abstract-Conference.html,https://proceedings.neurips.cc/paper_files/paper/2022/hash/27b51baca8377a0cf109f6ecc15a0f70-Abstract-Conference.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| tdc,Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development,"Huang, Kexin and Fu, Tianfan and Gao, Wenhao and Zhao, Yue and Roohani, Yusuf and Leskovec, Jure and Coley, Connor and Xiao, Cao and Sun, Jimeng and Zitnik, Marinka",2021,NeurIPS Datasets and Benchmarks,,https://datasets-benchmarks-proceedings.neurips.cc/paper_files/paper/2021/hash/4c56ff4ce4aaf9573aa5dff913df997a-Abstract-round1.html,https://datasets-benchmarks-proceedings.neurips.cc/paper_files/paper/2021/hash/4c56ff4ce4aaf9573aa5dff913df997a-Abstract-round1.html,2026-09-12,Publisher citation metadata imported. Conference year used for proceedings. | |
| tong2024minibatchot,Improving and generalizing flow-based generative models with minibatch optimal transport,Alexander Tong and Kilian Fatras and Nikolay Malkin and Guillaume Huguet and Yanlei Zhang and Jarrid Rector-Brooks and Guy Wolf and Yoshua Bengio,2024,Transactions on Machine Learning Research,,https://openreview.net/forum?id=CD9Snc73AW,https://jmlr.org/tmlr/papers/bib/CD9Snc73AW.bib,2026-09-12,Official publisher BibTeX imported. | |
| vina,"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","Trott, Oleg and Olson, Arthur J.",2010,Journal of Computational Chemistry,10.1002/jcc.21334,https://doi.org/10.1002/jcc.21334,https://api.crossref.org/works/10.1002/jcc.21334,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |
| vinaupdate,"AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings","Eberhardt, Jerome and Santos-Martins, Diogo and Tillack, Andreas F. and Forli, Stefano",2021,Journal of Chemical Information and Modeling,10.1021/acs.jcim.1c00203,https://doi.org/10.1021/acs.jcim.1c00203,https://api.crossref.org/works/10.1021/acs.jcim.1c00203,2026-09-12,Publisher-deposited DOI metadata. Print year used when provided. | |