firstbacksecondback
37 Results
|
Poster
|
Thu 16:30 |
Conditional Synthesis of 3D Molecules with Time Correction Sampler Hojung Jung · Youngrok Park · Laura Schmid · Jaehyeong Jo · Dongkyu Lee · Bongsang Kim · Se-Young Yun · Jinwoo Shin |
|
|
Poster
|
Thu 11:00 |
Equivariant Neural Diffusion for Molecule Generation François Cornet · Grigory Bartosh · Mikkel Schmidt · Christian Andersson Naesseth |
|
|
Poster
|
Wed 11:00 |
Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation Kehan Guo · Bozhao Nan · Yujun Zhou · Taicheng Guo · Zhichun Guo · Mihir Surve · Zhenwen Liang · Nitesh Chawla · Olaf Wiest · Xiangliang Zhang |
|
|
Poster
|
Fri 16:30 |
∇2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials Kuzma Khrabrov · Anton Ber · Artem Tsypin · Konstantin Ushenin · Egor Rumiantsev · Alexander Telepov · Dmitry Protasov · Ilya Shenbin · Anton Alekseev · Mikhail Shirokikh · Sergey Nikolenko · Elena Tutubalina · Artur Kadurin |
|
|
Poster
|
Fri 16:30 |
MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev · Anton Bushuiev · Niek de Jonge · Adamo Young · Fleming Kretschmer · Raman Samusevich · Janne Heirman · Fei Wang · Luke Zhang · Kai Dührkop · Marcus Ludwig · Nils Haupt · Apurva Kalia · Corinna Brungs · Robin Schmid · Russell Greiner · Bo Wang · David Wishart · Liping Liu · Juho Rousu · Wout Bittremieux · Hannes Rost · Tytus Mak · Soha Hassoun · Florian Huber · Justin J.J. van der Hooft · Michael Stravs · Sebastian Böcker · Josef Sivic · Tomáš Pluskal |
|
|
Poster
|
Thu 11:00 |
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization Siyi Gu · Minkai Xu · Alexander Powers · Weili Nie · Tomas Geffner · Karsten Kreis · Jure Leskovec · Arash Vahdat · Stefano Ermon |
|
|
Poster
|
Wed 11:00 |
How Molecules Impact Cells: Unlocking Contrastive PhenoMolecular Retrieval Philip Fradkin · Puria Azadi Moghadam · Karush Suri · Frederik Wenkel · Ali Bashashati · Maciej Sypetkowski · Dominique Beaini |
|
|
Poster
|
Wed 11:00 |
QVAE-Mole: The Quantum VAE with Spherical Latent Variable Learning for 3-D Molecule Generation Huaijin Wu · Xinyu Ye · Junchi Yan |
|
|
Poster
|
Wed 16:30 |
Molecule Design by Latent Prompt Transformer Deqian Kong · Yuhao Huang · Jianwen Xie · Edouardo Honig · Ming Xu · Shuanghong Xue · Pei Lin · Sanping Zhou · Sheng Zhong · Nanning Zheng · Ying Nian Wu |
|
|
Poster
|
Wed 16:30 |
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search Gengmo Zhou · Zhen Wang · Feng Yu · Guolin Ke · Zhewei Wei · Zhifeng Gao |
|
|
Poster
|
Wed 11:00 |
Molecule Generation with Fragment Retrieval Augmentation Seul Lee · Karsten Kreis · Srimukh Veccham · Meng Liu · Danny Reidenbach · Saee Paliwal · Arash Vahdat · Weili Nie |
|
|
Poster
|
Wed 16:30 |
Score-based 3D molecule generation with neural fields Matthieu Kirchmeyer · Pedro O. Pinheiro · Saeed Saremi |