Jose Arjona-Medina
arjonamedina.bsky.social
Jose Arjona-Medina
@arjonamedina.bsky.social
AI/ML Principal Scientist at J&J
External lecturer at Johannes Kepler University Linz, Austria
Drug Discovery | Deep Learning | RL
http://www.arjonamedina.com
(5/5) Perhaps I'm overlooking something-open to your insights 😀
March 1, 2025 at 7:30 PM
(4/5) However, what we see in DeepSeek's formulation is that 1) there is no sequence of actions, and 2) the reference policy remains the same.

I don't see the credit assignment mechanism from future rewards to current actions in this formulation, which is the key factor in RL.
March 1, 2025 at 7:30 PM
(3/5) Because this objective is difficult to compute (there are two distributions from two different policies involved) a constrain on how far these two policies can be is included so we can just "ignore" this mismatch.
March 1, 2025 at 7:30 PM
(2/5) In TRPO and PPO, you maximize the expected sum of advantages over a sequence of actions as a way to optimize policy improvement steps.
March 1, 2025 at 7:30 PM
*generalize
December 29, 2024 at 11:09 AM
Great book. I also enjoyed it a lot.
December 26, 2024 at 10:17 PM
Thanks! We introduce inductive bias at different levels. For instance, we refined the centrality encoder to implicitly capture atom hybridization. We have other examples in the paper, and many others that we hope to publish soon 😉
December 2, 2024 at 11:15 AM
Same here! Thanks :)
November 16, 2024 at 7:21 PM
Thanks a lot!
November 16, 2024 at 7:13 PM
I'm working on improving molecular GNN models by adding inductive bias and integrating different data modalities. We recently presented part of our work in a workshop at ICML last July: arxiv.org/abs/2405.14837
Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models
Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectiv...
arxiv.org
November 16, 2024 at 7:11 PM
Thanks a lot!
November 16, 2024 at 6:47 PM
Hi, just arrived here. Nice to see this starter pack. Im also doing some research in drug design and I would love to be inluded there as well. Thanks!
November 16, 2024 at 6:39 PM
Great initiative! I'd love to be there as well
November 16, 2024 at 6:32 PM