Molecular Dynamics and Bayesian Inference @Angstrom_ai & @CambridgeMLG .

Joined December 2019
Super excited to announce @Angstrom_ai, our startup using Gen AI to build fast and experimentally accurate simulations of molecular interactions together with @SilkyDogfish, @jmhernandez233 and Gabor Csanyi. We are backed by @ycombinator! See below for a simulation demo (1/3)🧵.
YC S24's @Angstrom_ai builds fast and experimentally accurate Gen AI simulations of molecular interactions, replacing wet lab experiments in the drug development pipeline. ycombinator.com/launches/LGp… Congraats on the launch, @JaviAC7, @SilkyDogfish, and @jmhernandez233!
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I'll be at NeurIPS next week, presenting our work "A Generative Model of Symmetry Transformations." In it, we propose a symmetry-aware generative model that discovers which (approximate) symmetries are present in a dataset, and can be leveraged to improve data efficiency. 🧵⬇️
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Javier Antorán retweeted
It was such a pleasure co-organizing @aabi_org this year! We had a great program---with fantastic posters, speakers, and panelists---and talked about topics ranging from approximate inference and smart priors to AI safety and LLMs! 🚀Check out the first-ever AABI proceedings!🚀
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Javier Antorán retweeted
Excited to kick off the 6th Symposium on Advances in Approximate Bayesian Inference! We will be livestreaming the event here: bit.ly/aabi2024 🚀 Check out the schedule and our many great speakers: approximateinference.org/sch… #ICML2024 @aabi_org
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If you can't be in Vienna today to join us for AABI 2024, you can watch our live stream!
Excited to kick off the 6th Symposium on Advances in Approximate Bayesian Inference! We will be livestreaming the event here: bit.ly/aabi2024 🚀 Check out the schedule and our many great speakers: approximateinference.org/sch… #ICML2024 @aabi_org
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Really excited that AABI is sponsored by Basis this year. See you on Sunday!
Thrilled to sponsor @aabi_org 2024 this Sunday, colocated w/ #icmi2024 ! Passionate about prob ML, probabilistic programming, programming languages, causal reasoning, model discovery, or AI for science/society? Let's chat! #AABI We're hiring: basis.ai
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Javier Antorán retweeted
🚀 @Angstrom_ai launched! Replace wetlab experiments with Gen AI molecular simulations "Accelerating molecular simulation using generative AI" ⚡️ 🌐 angstrom-ai.com 🧪 Ångström AI builds fast and experimentally accurate generative AI-based simulations of molecular interactions for pharma and biotech companies 💊 💡 These simulations can determine whether a drug is going to bind to a protein or how quickly a drug will act once it is consumed by a patient. The simulations obey the laws of physics, avoiding the hallucinations seen in other GenAI technologies. ✅ Compute free energy differences, binding conformations & hydration sites, with ab initio accuracy, orders of magnitude faster than traditional simulations. 📊 Quantum mechanically accurate models of physics + generative AI that allows them to run these models quickly: Their models generate states consistent with physics, but the transitions between states are non-physical and significantly faster. Diffusion models accelerate MACE simulations, making them computationally affordable. 🔬 To start off they are focusing on providing experimentally accurate estimates of solubility, which is important for determining the bioavailability of drugs. Poor solubility causes many computationally designed drugs to fail experimental validation! 🧠 They have successfully sped up Supercool water & Hydrating methane: These are the first-ever GenAI-accelerated, physically accurate molecular dynamics simulations incorporating the interaction of many molecules. Ångström AI has published the first molecule water solubility results with accuracy within the error range of wet lab experiments. 🗓 Interested in a demo? Reach out and book a call! 👥 Have friends who work in pharma or biotech interested in computational methods? Make the intro! Congrats on the launch @JaviAC7, @SilkyDogfish, @jmhernandez233, & Gabor Csanyi!! tryfondo.com/blog/angstromai…
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Javier Antorán retweeted
Registration for #AABI2024 in 📷Vienna📷 (co-located with ICML) is now open at aabi2024.eventbrite.com !! Spots are free but limited, so get your tickets quick!⏩
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Going to ICML is ~2 weeks? In Vienna already on Sunday? Why not hang out with probabilistic inference folks? Chat about the future of prob. modeling in the foundation model era, decision-making & planning under uncertainty, and other stuff! Registration is free, but limited 👇
Registration for #AABI2024 in 📷Vienna📷 (co-located with ICML) is now open at aabi2024.eventbrite.com !! Spots are free but limited, so get your tickets quick!⏩
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Javier Antorán retweeted
Super stoked to be building accelerated molecular simulations at @Angstrom_ai with @JaviAC7 @jmhernandez233 and Gabor Csanyi! We combine experimentally accurate force fields (MACE) with accelerated sampling using generative models. To start off we are focusing on providing experimentally accurate estimates of solubility, which is important for determining the bioavailability of drugs. Poor solubility causes many ML designed drugs to fail experimental validation!
YC S24's @Angstrom_ai builds fast and experimentally accurate Gen AI simulations of molecular interactions, replacing wet lab experiments in the drug development pipeline. ycombinator.com/launches/LGp… Congraats on the launch, @JaviAC7, @SilkyDogfish, and @jmhernandez233!
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Javier Antorán retweeted
YC S24's @Angstrom_ai builds fast and experimentally accurate Gen AI simulations of molecular interactions, replacing wet lab experiments in the drug development pipeline. ycombinator.com/launches/LGp… Congraats on the launch, @JaviAC7, @SilkyDogfish, and @jmhernandez233!
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In de novo drug design, proposals often fail during experimental validation due to poor solubility. That is why we are starting by using our tech to accelerate the computation of  hydration free energies! (2/3)
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In hydration simulations, the slowest modes are given by the interaction between the solute and its first water shell. Our models draw independent and unbiased samples from this region, greatly accelerating the convergence of free energy estimations. (3/3)
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Registration for #AABI2024 in 📷Vienna📷 (co-located with ICML) is now open at aabi2024.eventbrite.com !! Spots are free but limited, so get your tickets quick!⏩
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TLDR: @JihaoAndreasLin continues to make GPs Better, Faster, Stronger. GP-based LLM coming soon. 🤖🤖 We review and analyze best-practices for GP hyper parameter learning which are not given attention in the literature, but when combined, yield orders of magnitude speedups!
"Improving Linear System Solvers for Hyperparameter Optimisation in Iterative Gaussian Processes" Three techniques to accelerate marginal likelihood training in GPs by up to 72x without sacrificing performance! Check out our paper here: arxiv.org/abs/2405.18457 (1/6)
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Javier Antorán retweeted
Today at ICLR, we're presenting "Stochastic Gradient Descent for Gaussian Processes Done Right". This work uses insights from optimization theory to improve performance of stochastic-gradient-descent based large-scale Gaussian processes training algorithms. More below:
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Javier Antorán retweeted
#ICLR2024 Highlights from the CBL! THIS WEEK, members of the Cambridge Machine Learning Group will be showcasing their work at ICLR 2024! A 🧵on what to expect from our team...
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Javier Antorán retweeted
"Stochastic Gradient Descent for Gaussian Processes Done Right" 🎓 @JihaoAndreasLin*, @shreyaspadhy *, @JaviAC7 *, @austinjtripp , @avt_im, Csaba Szepesvári, @jmhernandez233, David Janz 📅 May 10, 9:45 AM 📍 Poster Session 7
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