There’s no free lunch, but you can get a discount – applying active learning in drug discovery | Pat Walters & James Thompson
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. Try datamol.io - the open source toolkit that simplifies molecula...
12 Apr 202352min
Cell Morphology-Guided De Novo Hit Design by Conditioning GANs on Phenotypic Image Features | Paula A. Marin Zapata
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. Try datamol.io - the open source toolkit that simplifies molecula...
6 Apr 202349min
Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes | William McCorkindale
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling...
30 Mar 202353min
Calibration and Generalizability of Probabilistic Models on Low-Data Chemical Datasets With DIONYSUS | Gary Tom
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling an...
22 Mar 202352min
Interpretable Chirality-Aware GNNs for QSAR Modeling in Drug Discovery | Yunchao (Lance) Liu
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling and D...
15 Mar 202349min
Structure-aware Protein Self-supervised Learning | Can Chen
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling and D...
9 Mar 202330min
Differentiable Simulations for Enhanced Sampling of Rare Events | Rafael Gomez-Bombarelli
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling and D...
1 Mar 20231h 1min
Neural Network Potentials for Low-Energy 3D Structure Generation and Reactivity Prediction | Zhen Liu
[DISCLAIMER] - For the full visual experience, we recommend you tune in through our YouTube channel to see the presented slides. If you enjoyed this talk, consider joining the Molecular Modeling and D...
23 Feb 202349min
