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Research Square|October 14, 2024
PharmRL: Pharmacophore elucidation with Deep Geometric Reinforcement LearningRishal Aggarwal, David R KoesBMC Biology|December 30, 2024
PharmRL: pharmacophore elucidation with deep geometric reinforcement learningRishal Aggarwal, David R KoesArxiv|June 5, 2026
Scalable Inference-Time Annealing with Surrogate Likelihood EstimatorsDaniel Peñaherrera, Rishal Aggarwal, David Ryan KoesACS Omega|January 23, 2023
Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data SetsGanesh Chandan Kanakala, Rishal Aggarwal, Divya Nayar, et al.Arxiv|September 29, 2025
BoltzNCE: Learning Likelihoods for Boltzmann Generation with Stochastic Interpolants and Noise Contrastive EstimationRishal Aggarwal, Jacky Chen, Nicholas M Boffi, et al.Journal of Chemical Information and Modeling|October 25, 2021
MolGPT: Molecular Generation Using a Transformer-Decoder ModelViraj Bagal, Rishal Aggarwal, P K Vinod, et al.Journal of Chemical Information and Modeling|February 13, 2020
libmolgrid: Graphics Processing Unit Accelerated Molecular Gridding for Deep Learning ApplicationsJocelyn Sunseri, David R KoesDigital Discovery|April 27, 2026
FlowMol3: flow matching for 3D <i>de novo</i> small-molecule generationIan Dunn, David R KoesArxiv|September 2, 2025
FlowMol3: Flow Matching for 3D De Novo Small-Molecule GenerationIan Dunn, David R KoesACS Omega|November 16, 2023
Expanding Training Data for Structure-Based Receptor-Ligand Binding Affinity Regression through Imputation of Missing LabelsPaul G Francoeur, David R KoesPageof 4