Separation results between fixed-kernel and feature-learning probability metricsCarles Domingo-EnrichYoussef Mroueh2021NeurIPS 2021
A Bayesian-Symbolic Approach to Reasoning and Learning in Intuitive PhysicsKai XuAkash Srivastavaet al.2021NeurIPS 2021
Benchmarking deep generative models for diverse antibody sequence designIgor MelnykPayel Daset al.2021NeurIPS 2021
Sample-efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative ModelSamuel HoffmanVijil Vijilet al.2021NeurIPS 2021
Dynamics-Based Peptide-MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELODavid R. BellGiacomo Domeniconiet al.2021JCTC
Open Knowledge Graphs Canonicalization using Variational AutoencodersSarthak DashGaetano Rossielloet al.2021EMNLP 2021
Generative adversarial networks for construction of virtual populations of mechanistic models: simulations to study Omecamtiv Mecarbil actionJaimit ParikhTimothy Rumbellet al.2021Journal of Pharmacokinetics and Pharmacodynamics
On the automation of de-novo molecular design and chemical synthesis planning: A case study on SARS-CoV-2Jannis BornMatteo Manicaet al.2021ACS Fall 2021
AI assisted design and synthesis of materials with targeted propertiesVictoria PiunovaDmitry Zubarevet al.2021ACS Fall 2021