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
External lecturer at Johannes Kepler University Linz, Austria
Drug Discovery | Deep Learning | RL
http://www.arjonamedina.com
Pinned
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
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
I still uncertain about the RL aspect in DeepSeek.
To me it looks like a clever way of applaying a PPO-like clipping within a supervised framework, constrained by a fixed reference model. Althought some parts in its formulation are very similar to PPO, I wouldn't describe it as RL. (1/5)🧵
To me it looks like a clever way of applaying a PPO-like clipping within a supervised framework, constrained by a fixed reference model. Althought some parts in its formulation are very similar to PPO, I wouldn't describe it as RL. (1/5)🧵
March 1, 2025 at 7:30 PM
I still uncertain about the RL aspect in DeepSeek.
To me it looks like a clever way of applaying a PPO-like clipping within a supervised framework, constrained by a fixed reference model. Althought some parts in its formulation are very similar to PPO, I wouldn't describe it as RL. (1/5)🧵
To me it looks like a clever way of applaying a PPO-like clipping within a supervised framework, constrained by a fixed reference model. Althought some parts in its formulation are very similar to PPO, I wouldn't describe it as RL. (1/5)🧵
Any recommendation for a drug discovery related confernece in Europe this year? Im all ears 😄
January 10, 2025 at 7:58 AM
Any recommendation for a drug discovery related confernece in Europe this year? Im all ears 😄
Why your transformer-based net does not generalized from small molecules to peptides? Well, here one of the reasons: arxiv.org/abs/2410.01104
Once you know the root of the problem, you can find nice solutions 😉
In our case, a very simple regularization term did the job.
Once you know the root of the problem, you can find nice solutions 😉
In our case, a very simple regularization term did the job.
softmax is not enough (for sharp out-of-distribution)
A key property of reasoning systems is the ability to make sharp decisions on their input data. For contemporary AI systems, a key carrier of sharp behaviour is the softmax function, with its capabili...
arxiv.org
December 29, 2024 at 11:07 AM
Why your transformer-based net does not generalized from small molecules to peptides? Well, here one of the reasons: arxiv.org/abs/2410.01104
Once you know the root of the problem, you can find nice solutions 😉
In our case, a very simple regularization term did the job.
Once you know the root of the problem, you can find nice solutions 😉
In our case, a very simple regularization term did the job.
Reposted by Jose Arjona-Medina
I'm making a list of AI for Science researchers on bluesky — let me know if I missed you / if you'd like to join!
go.bsky.app/AcP9Lix
go.bsky.app/AcP9Lix
November 10, 2024 at 12:11 AM
I'm making a list of AI for Science researchers on bluesky — let me know if I missed you / if you'd like to join!
go.bsky.app/AcP9Lix
go.bsky.app/AcP9Lix
Reposted by Jose Arjona-Medina
November 15, 2024 at 12:29 AM
Reposted by Jose Arjona-Medina
Follow leading researchers, practitioners, and thought leaders exploring the intersection of #AI, machine learning, data science, and scientific research. 🦋
➕We are just getting started, please send me others who should be added
go.bsky.app/JeFdryY #ML
➕We are just getting started, please send me others who should be added
go.bsky.app/JeFdryY #ML
November 15, 2024 at 4:11 PM
Follow leading researchers, practitioners, and thought leaders exploring the intersection of #AI, machine learning, data science, and scientific research. 🦋
➕We are just getting started, please send me others who should be added
go.bsky.app/JeFdryY #ML
➕We are just getting started, please send me others who should be added
go.bsky.app/JeFdryY #ML