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19 Results
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Poster
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Thu 16:30 |
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry Marvin Alberts · Oliver Schilter · Federico Zipoli · Nina Hartrampf · Teodoro Laino |
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Poster
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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 |
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Poster
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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 |
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Poster
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Fri 11:00 |
Transition Constrained Bayesian Optimization via Markov Decision Processes Jose Pablo Folch · Calvin Tsay · Robert Lee · Behrang Shafei · Weronika Ormaniec · Andreas Krause · Mark van der Wilk · Ruth Misener · Mojmir Mutny |
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Poster
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Fri 11:00 |
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability Nina Gubina · Andrei Dmitrenko · Gleb Solovev · Lyubov Yamshchikova · Oleg Petrov · Ivan Lebedev · Nikita Serov · Grigorii Kirgizov · Nikolay Nikitin · Vladimir Vinogradov |
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Workshop
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ChemLit-QA: A human evaluated dataset for chemistry RAG tasks Geemi Wellawatte · Philippe Schwaller · Huixuan Guo · Marta Brucka · Anna Borisova · Matthew Hart · Magdalena Lederbauer |
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Workshop
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Compositional Communication with LLMs and Reasoning about Chemical Structures Sarathkrishna Swaminathan · Dmitry Zubarev |
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Workshop
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Guided Multi-objective Generative AI for Structure-based Drug Design Amit Kadan · Kevin Ryczko · Erika Lloyd · Adrian Roitberg · Takeshi Yamazaki |
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Workshop
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Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations Edmund Judge · Mohammed Azzouzi · Austin Mroz · Antonio del Rio Chanona · Kim Jelfs |
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Workshop
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Evaluating Chemistry Prompts for Large-Language Model Fine-Tuning Carmelo Gonzales · Michael Pieler · Kevin Maik Jablonka · Santiago Miret |
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Workshop
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ChemDFM: A Large Language Foundation Model for Chemistry Zihan Zhao · Da Ma · Lu Chen · Liangtai Sun · Zihao Li · Yi Xia · Hongshen Xu · Zichen Zhu · Su Zhu · Shuai Fan · Guodong Shen · Kai Yu · Xin Chen |
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Workshop
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A Mamba-Based Foundation Model for Chemistry Emilio Vital Brazil · Eduardo Soares · Victor Yukio Shirasuna · Renato Cerqueira · Dmitry Zubarev · Kristin Schmidt |