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68 Results
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Workshop
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FLIGHTED: Inferring Fitness Landscapes from Noisy High-Throughput Experimental Data Vikram Sundar · Boqiang Tu · Lindsey Guan · Kevin Esvelt |
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Workshop
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Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening Jordan Crivelli-Decker · Zane Beckwith · Gary Tom · Ly Le · Sheenam Khuttan · Romelia Salomon-Ferrer · Jackson Beall · Andrea Bortolato |
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Workshop
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AdsGT: Graph Transformer for Predicting Global Minimum Adsorption Energy Junwu Chen · Xu Huang · Cheng Hua · Yulian He · Philippe Schwaller |
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Workshop
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Cross-Modal Learning for Chemistry Property Prediction: Large Language Models Meet Graph Machine Learning Sagar Srinivas Sakhinana · Venkataramana Runkana |
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Workshop
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PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling Seonghwan Seo · Woo Youn Kim |
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Workshop
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ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry Chris Beeler · Sriram Ganapathi · Colin Bellinger · Mark Crowley · Isaac Tamblyn |
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Workshop
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On Modelability and Generalizability: Are Machine Learning Models for Drug Synergy Exploiting Artefacts and Biases in Available Data? Arushi Gandhi |
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Workshop
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Preference Optimization for Molecular Language Models Ryan Park · Ryan Theisen · Rayees Rahman · Anna Cichonska · Marcel Patek · Navriti Sahni |
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Poster
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Tue 15:15 |
Accelerating Molecular Graph Neural Networks via Knowledge Distillation Filip Ekström Kelvinius · Dimitar Georgiev · Artur Toshev · Johannes Gasteiger |
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Poster
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Tue 15:15 |
Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics Mathias Schreiner · Ole Winther · Simon Olsson |
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Poster
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Thu 15:00 |
GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths · Leo Klarner · Henry Moss · Aditya Ravuri · Sang Truong · Yuanqi Du · Samuel Stanton · Gary Tom · Bojana Rankovic · Arian Jamasb · Arian Jamasb · Aryan Deshwal · Julius Schwartz · Austin Tripp · Gregory Kell · Simon Frieder · Anthony Bourached · Alex Chan · Jacob Moss · Chengzhi Guo · Johannes Peter Dürholt · Saudamini Chaurasia · Ji Won Park · Felix Strieth-Kalthoff · Alpha Lee · Bingqing Cheng · Alan Aspuru-Guzik · Philippe Schwaller · Jian Tang |
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Workshop
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LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry Kusuri Murakumo · Naruki Yoshikawa · Kentaro Rikimaru · Shogo Nakamura · Kairi Furui · Takamasa Suzuki · Hiroyuki Yamasaki · Yuki Nishigaya · Yuzo Takagi · Masahito Ohue |