I'm truly honored (and still shocked!) to be part of the 2022 class of
@cenmag
's
#Talented12
! I couldn't be here without my mentors' advice and the support of friends and colleagues. This one goes to the
@gomes_group_cmu
and innovations they will materialize. 🧵[1/4]
When I arrived at the US-Canada border and started our immigration process, it felt welcoming. One of the agents, a Latino man, asked the questions. I told him I was coming to Canada to work with a Mexican-American man who had recently moved to the U of Toronto from Harvard.
Have an advisor that RUNS miles from his home to yours to give you congratulations! Sometimes I just cannot believe how lucky I am. With my mentors, collaborators, colleagues and friends.
The day I heard
@gabepgomes
had accepted his faculty offer, I was running while I got his text. Like a good Mexican, I ran to his house, threw virtual stones at his window and stopped to congratulate him. This is how we looked a few days ago.
Here is a thread about molecules getting out of their comfort zone... because some chemists thought that would be interesting to explore
As I say in my most recent talks, "molecules are quantum-mechanical three-dimensional objects that wobble a lot..."
[1/6]
Tomorrow, 15 students
@CarnegieMellon
and I will kick off a semester of my brand new (living) course. From stereoelectronic effects to AlphaFold2, Digital Molecular Design Studio will be an exciting journey through computational strategies for controlling chemical reactivity!
I know academia is hard in many ways and we tend to exacerbate the bad. We need to highlight what’s good too. I’m so full of hope for my colleagues. This generation of PIs is generous, helpful, brilliant. I am really thankful for all of their help and guidance.
“Emergent autonomous scientific research capabilities of large language models”, by
@gpggrp
’s
@daniil_boiko
and Robert MacKnight. Tweetorial will come later.
And today I am honored and proud to announce that I am one the 2019-2020 Banting Postdoctoral Fellows! I could not have done it with all the help of my mentors and collaborators!
#bantingcanada
I'm a computational chemist. Normally, I have a great relationship with computers. Today, that is not true. Everything is simply not working, total chaos. Mostly because of a piece of Windows software. WINDOWS IS CHAOS.
Three years ago almost to the day, Toronto received us with open arms. Here we made lifelong friends, got married, had tough moments. We improved our mental and physical health, and endured a pandemic. We pushed cutting-edge research. Dreams came true. I’m forever grateful, YYZ!
Last night I taught my first in-person class
@CarnegieMellon
. The topic: a (very brief) recap on computational chemistry. I couldn't help but notice that maybe John Pople taught classes in that room, or that
@mhg_group
took lectures there. It was a special moment, for sure.
lots been happening, just found time to go through all the messages and tweets here. thank you all so much, I really appreciate the warmth and kindness of the chemistry community!
#Talented12
It's 2019, we literally have robots that can run chemical reactions and we are yet to have a proper integration between
@ChemDraw
and the
@Office
suite on macOS. I mean, c'mon!
The number of emails (and admin tasks) is the single most hampering issue on my productivity. It’s impossible to get anything done when you’re being pulled from every direction. How do people expect ECRs to do our best work (or any, really) when we’re swamped like this?
Let me tell you a story. The ability to forge designed catalysts is almost like a superpower that humanity has to shape reality. But the process of designing and optimizing catalyzed reactions is costly and time-consuming. Many have explored how to remediate this task. [1/7]
It is an honor and a privilege to join the awesome team
@JCIM_ACS
as an Early Career Board member! Looking forward to all the amazing things we'll do together!
My visit to
@CarnegieMellon
@CMU_ChemE
@CMU_Chem
this week was simply stellar! This is really a special place where I am certain the
@gomes_group_cmu
will flourish. Here’s one of the highlights: meeting the amazing students! Thank you all for having me. I had a blast!
My very first paper from the postdoc, our first installment on ML for catalysis! It's been a blast to work with
@P_Friederich
and
@A_Aspuru_Guzik
in the
#matterlab
, and David Balcells at U of Oslo! More to follow, I'm super excited for the future! :D
Now, in Accounts of Chemical Research, we unveil “Data-driven Strategies for Materials Design.” We review the most recent contributions from the
@A_Aspuru_Guzik
group (
#matterlab
) in the thriving field of machine learning for material science. Link:
Tomorrow I’ll have the absolute pleasure to give a seminar at my alma mater, Universidade Federal do Rio de Janeiro. The seminar, aimed at the Chemistry and Chem Eng programs, will be broadcast live on YouTube (1PM EST/noon Brasília): . All welcomed!
Today is our “Machine Learning & AI for Organic Chemistry” symposium at
#ACSFall2021
! Organized by
@cwcoley
and presided by yours truly, this special symposium is hosted by CINF in partnership with ORGN and COMP. Make sure to check it out, talks start at 4:30PM EST.
Please join me in congratulating the two phenomenal undergrad co-authors
@thiagoreschutz
and Tom Syphan for publishing this News & Views in
@NatureSynthesis
! It is a bit surreal to be a corresponding author...
And we had the pleasure to write a News & Views article for
@NatureSynthesis
covering this ternary catalysis transformation. Huge congratulations to the undergrad co-authors,
@thiagoreschutz
and Tom Syphan! Check it out here:
Optimizing chemical reactions is hard. In this paper, we showed how multi-objective Bayesian optimization and automated synthesis come together in an autonomous fashion to tackle a Suzuki coupling. A massive collaborative tour-de-force led by
@chemchristensen
and
@procrastiprof
.
I’m excited to be highlighted in the “Next Great Impossible” series by
@SigmaAldrich
! It features some of my ideas for the future of catalysis and reaction optimization with AI.
Check out our new paper on an autonomous optimization of a complex Suzuki-coupling:
A massive collaboration between
@UBCChem
,
@Merck
,
@UtahChemistry
, and
@chemuoft
. Huge kudos to the amazing 1st-author,
@chemchristensen
! More on this topic coming soon...
they say that if you’re doing something interesting, someone will be upset about it in some way. life is challenging enough as is, but how about not punching down on early career researchers trying to push the boundaries? i don’t care about myself, but spare my trainees from BS!
So here it goes, now in
@NatureChemistry
.
I believe this work will open many doors for the exploration of conformation space and molecular properties. What are we missing as chemists for not designing molecules that "misbehave?" Let's find out!
[6/6]
Oh wow, I just realized this is my 40th publication. I must say I have had such a privilege of working with so many amazing people throughout my short career. Here’s to the future! ;)
Now, in Accounts of Chemical Research, we unveil “Data-driven Strategies for Materials Design.” We review the most recent contributions from the
@A_Aspuru_Guzik
group (
#matterlab
) in the thriving field of machine learning for material science. Link:
The agent asked more specific questions about my research and goals, not with the intention of a "gotcha", but genuine curiosity. He said to me "Welcome to Canada, brother. Do great things!" That was new.
I could not have asked for a better advisor for my postdoc:
@A_Aspuru_Guzik
changed my life (or as he says, just nudged me to change it). I am forever grateful for the privilege to have worked in the
#matterlab
. Now we continue the journey with the
@gomes_group_cmu
!
So happy for
@gabepgomes
and his move as a new professor at CMU Chemistry and Chemical Engineering
@gomes_group_cmu
! I will miss him at
@UofT
What an honor to work together. Cheers to your success !
What a great way to start this Canada Day: a paper has been provisionally accepted in a big journal. Very excited about this one! Awesome 🇨🇦 collaborators, beautiful chemistry, lots of potential. Coming soon…
And it’s new BIG TOY day in the
@gpggrp
! Meet our
@Agilent
uHPLC-qTOF, aka
@daniil_boiko
’s fancy balance. Trusted answers, new ideas. Let’s invent some new chemistry!
Have you met
@gabepgomes
? He’s a digital molecular designer who trains computers to develop an intuition for chemical reactions and is one of the C&EN'd 2022
#cent12
!
Listen in on his talk during the C&EN Talented 12 Virtual Symposium Sept. 19-21 @
I don’t like talking about this too much, but I’ve experienced xenophobia too many times in my life. I’ll never let this slide. It’s just wrong. You’re so much smarter than this.
Thanks,
@CMUenergy
for the seed grant on this collaboration between the
@UlissiGroup
and
@gomes_group_cmu
! Homogeneous + heterogeneous catalysis + ML for clean energy here we come!
2022 Seed Grants just announced: this year providing over $275,000 in research support to five projects. This year's awardees include
@BarryRawn
,
@DocCHarper
,
@gabepgomes
,
@shawnlitster
and P. Chris Pistorius. Learn more about the innovative projects here:
Canada and Canadians have been truly welcoming, friendly, and kind. I am forever grateful to have had the opportunity to work in
@A_Aspuru_Guzik
's group and at
@UofT
@chemuoft
. This is a magical place.
hey
@redbull
, we
@gpggrp
are powered by your products! care to sponsor a young and scrappy group of scientists merging AI, robots, and chemistry for a better future?
we’ll be opening postdoc positions in the
@gpggrp
soon. interests: automation in physical sciences, ML + foundational models, biocatalysis + biomaterials (e.g., glycans), computational + physical organic chemistry, applied math, robotics, non-traditional computing, and more.
50+ Fellows have been selected for the 1st meeting of a 3-year
#Scialog
co-sponsored by RCSA &
@BeckmanFnd
. It aims to accelerate innovation in basic research & broaden access in the chemical enterprise through advances in automated instrumentation & AI.
Today we have the pleasure to have Dr.
@beangoben
(
@Google
Brain) in my
@CMU_Chem
@CMU_ChemE
course Digital Molecular Design Studio! Ben is teaching us inverse-design ML strategies for chemistry! Woohoo!
The people in the
@gomes_group_cmu
are very aware of my obsessions about fonts and graphics. I cannot explain the joy of students saying "this Excel plot hurts my soul".
@thiagoreschutz
gets me.
I have been doing computational chemistry since my first year as undergrad (2008). Studying reaction mechanisms since then. Things can get quite challenging. As a PhD student, some of these reactions demanded enormous effort for me to get a reasonable TS.
Homogenous catalysis is one of the most powerful tools we have has when it comes to controlling matter.
@robpollice
,
@A_Aspuru_Guzik
, and I wrote a perspective on how ML can accelerate the development of new catalysts. We hope you enjoy it!
In case you didn’t know, the
@CmuScience
@CarnegieMellon
is an ACS National Historic Chemical Landmark. I’m so proud of the legacy of this institution!
"CO2 or SO2: Should It Stay, or Should It Go?"
From
@ChemRxiv
to
@JOC_OL
, a collaboration with friends from FSU (
@IAlabugin
,
@AnotherSmithLab
) and Universität Regensburg (Alex Wimmer, Burkhard König). Yes, some of us do like The Clash.
I hope this project, "Designing Catalysts with Artificial Intelligence", will open many new and faster avenues for developing chemical reactions that will help us cure our diseases and halt climate change.
I haven’t experienced the fluidity of time as much as I have now during teaching days. I blink, I’m having morning coffee, I blink again and the day is over. What?!
I had an absolute blast chatting with
@labenz
about Coscientist and so much more on the
@CogRev_Podcast
! check it out and make sure to subscribe, The Cognitive Revolution Podcast is one of my favorites on the new landscape of AI.
🧪
@gabepgomes
, Researcher behind Coscientist (recently published in Nature) &
@labenz
discuss:
- using natural language to automate & control remote experiments with CoScientist
- using GPT-4 and Emerald Cloud Lab to create CoScientist
- AI accelerating research + discovery