April 2021 PMID 33827815

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions.

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

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Mentions

57
Peak: 23 in Apr 2021
across 5 sources since Mar 2021

Extended reach

189,593
potential audience

Total likes

195

Video views

8,780

Mentions per month

Mar 2021 – Jul 2023

Where it's discussed

  • X / Twitter47 posts
  • Blogs4 articles
  • YouTube2 videos
  • Reddit2 posts
  • News2 articles

AI synopsis

What people are saying

Discussions emphasize the innovative approach of extracting chemical grammar using AI, with words like 'exciting', 'innovative', and 'amazing', illustrating enthusiasm and recognition of impact. Examples include praise for the achievement of high-accuracy atom-mapping and mentions of how it advances chemical understanding, reflecting deep interest and engagement in the research's potential to change the field.

AgreementModerate agreement

Most discussions express support and excitement for the significance of the research, with posts praising the technical achievements and overall importance.

InterestHigh interest

Posts demonstrate high interest by highlighting the innovative methods and potential applications, showing enthusiasm for the breakthroughs.

EngagementModerate engagement

Several posts reference specific techniques like atom-mapping and transformer models, indicating active engagement and understanding of technical details.

ImpactHigh impact

The widespread attention, awards, and recognition in prominent platforms suggest that the publication has considerable influence on the scientific community.

Abstract in brief

  • The study explores how Transformer Neural Networks can learn how atoms rearrange during chemical reactions (atom-mapping) without needing manual annotations, by analyzing reaction data using attention weights.
  • The researchers used these attention weights to create a chemically agnostic reaction mapper, which helps extract the underlying chemical grammar from unannotated reaction sets, improving understanding and representation of chemical reactions.
  • Their approach is highly accurate and fast, even for complex reactions, bridging the gap between data-driven models and traditional rule-based methods in chemistry, and making reaction analysis more efficient.]

Top posts

Most liked on X and Bluesky
LIAC at EPFL
@SchwallerGroup · X

How cool is that - Philippe (@pschwllr) made the @EPFL_en front page with an award for his work on language models for chemical reactions (https://t.co/Gdr8d6SCdt). Congrats on the #PrixSchläfli, one of Switzerland's oldest natural sciences awards! @SCNATChemistry https://t.co/Q3yzzp6TpQ https://t.co/9hVDnGQWeY

May 24, 2022 · 42 likes · 3 shares · 1,831 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Thank you very much, Nathan! https://t.co/JFgtgqLlJa https://t.co/56VEuEeBrl

May 10, 2021 · 25 likes · 4 shares · 5,281 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

Some of my PhD work (including RXNMapper https://t.co/SyzvaZ6K5o) is featured in @philipcball’s latest column on “Learning the language of chemistry”! Thank you very much, Phil! Check it out in @ChemistryWorld ⬇️ https://t.co/8ELgK4U27l https://t.co/Y68zBHZYTR

Apr 23, 2021 · 19 likes · 4 shares · 5,281 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

@_lewtun In chemistry, some heads of Transformers learn how atoms rearrange during chemical reactions (without explicitly being trained on this task, just MLM). From this atom-mapping signal, we can then extract the rules/grammar of chemical reactions (https://t.co/2QDNiXDQEW).

Jun 5, 2022 · 14 likes · 1 share · 5,281 followers View post →
Alessandro Curioni
@Ale_Curioni · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 14 likes · 4 shares · 2,974 followers View post →
SCNAT Platform Chemistry
@SCNATChemistry · X

Congratulations to @pschwllr on winning the #PrixSchläfli 2022 in chemistry! https://t.co/Jw9r10Sx1r Excellent publication: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions. Sci. Adv. 7, eabe4166 (2021). https://t.co/pKEoZQSeRF https://t.co/VaINs0sxxj

May 17, 2022 · 14 likes · 1 share · 342 followers View post →

All mentions

Amol Thakkar
@av_thakkar · X

We tag the product SMILES using the atom-mapping notation [*:1] where, '*' is the atomic symbol of the atom on which the change occurs. We mapped the reactions using RXNMapper: https://t.co/X2AsrOkfAZ https://t.co/MD5ogS7Aa7

Jul 17, 2023 · 9 likes · 586 followers View post →
Andrea Byekwaso
@AndreaByekwaso · X

RT @av_thakkar: We tag the product SMILES using the atom-mapping notation [*:1] where, '*' is the atomic symbol of the atom on which the ch…

Sep 21, 2022 · 1 share · 168 followers View post →
Amol Thakkar
@av_thakkar · X

We tag the product SMILES using the atom-mapping notation [*:1] where, '*' is the atomic symbol of the atom on which the change occurs. We mapped the reactions using RXNMapper: https://t.co/X2AsrOkfAZ https://t.co/aRd18d0MsM

Sep 21, 2022 · 6 likes · 1 share · 586 followers View post →
Teodoro Laino
@teodorolaino · X

1. The untiring enthusiasm of motivated master students. Few of them picked up this paper: https://t.co/Jtw8olp5MU presenting the topic in front of other students (and me!). They did amazing and I could not have done better. I can’t wait to see what they’ll do in their PhD

Jul 4, 2022 · 5 likes · 1,917 followers View post →
Esteban
@estebarb · X

https://t.co/lh0ZIkaujD

Jun 5, 2022 · 226 followers View post →
AJISCO
@Dayo_Ajisco · X

RT @pschwllr: @_lewtun In chemistry, some heads of Transformers learn how atoms rearrange during chemical reactions (without explicitly bei…

Jun 5, 2022 · 1 share · 7,885 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

@_lewtun In chemistry, some heads of Transformers learn how atoms rearrange during chemical reactions (without explicitly being trained on this task, just MLM). From this atom-mapping signal, we can then extract the rules/grammar of chemical reactions (https://t.co/2QDNiXDQEW).

Jun 5, 2022 · 14 likes · 1 share · 5,281 followers View post →
HelvChimActa
@HelvChimActa · X

RT @SchwallerGroup: How cool is that - Philippe (@pschwllr) made the @EPFL_en front page with an award for his work on language models for…

May 25, 2022 · 3 shares · 5,184 followers View post →
Waser Group
@LcsoLab · X

RT @SchwallerGroup: How cool is that - Philippe (@pschwllr) made the @EPFL_en front page with an award for his work on language models for…

May 24, 2022 · 3 shares · 13,992 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

RT @SchwallerGroup: How cool is that - Philippe (@pschwllr) made the @EPFL_en front page with an award for his work on language models for…

May 24, 2022 · 3 shares · 5,281 followers View post →
LIAC at EPFL
@SchwallerGroup · X

How cool is that - Philippe (@pschwllr) made the @EPFL_en front page with an award for his work on language models for chemical reactions (https://t.co/Gdr8d6SCdt). Congrats on the #PrixSchläfli, one of Switzerland's oldest natural sciences awards! @SCNATChemistry https://t.co/Q3yzzp6TpQ https://t.co/9hVDnGQWeY

May 24, 2022 · 42 likes · 3 shares · 1,831 followers View post →
SwissMedChemBio
@SCS_DMCCB · X

RT @SCNATChemistry: Congratulations to @pschwllr on winning the #PrixSchläfli 2022 in chemistry! https://t.co/Jw9r10Sx1r Excellent publicat…

May 17, 2022 · 1 share · 565 followers View post →
SCNAT Platform Chemistry
@SCNATChemistry · X

Congratulations to @pschwllr on winning the #PrixSchläfli 2022 in chemistry! https://t.co/Jw9r10Sx1r Excellent publication: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions. Sci. Adv. 7, eabe4166 (2021). https://t.co/pKEoZQSeRF https://t.co/VaINs0sxxj

May 17, 2022 · 14 likes · 1 share · 342 followers View post →
Simone Gallarati
@GallaratiSimone · X

RT @teodorolaino: - RXN fingerprints (https://t.co/4OxGGSaoqZ) - Atom-mapping (https://t.co/Jtw8olp5MU) - Extraction of actions from paragr…

Aug 31, 2021 · 3 shares · 355 followers View post →
Matteo Manica
@drugilsberg · X

RT @teodorolaino: - RXN fingerprints (https://t.co/4OxGGSaoqZ) - Atom-mapping (https://t.co/Jtw8olp5MU) - Extraction of actions from paragr…

Aug 31, 2021 · 3 shares · 1,056 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

RT @teodorolaino: - RXN fingerprints (https://t.co/4OxGGSaoqZ) - Atom-mapping (https://t.co/Jtw8olp5MU) - Extraction of actions from paragr…

Aug 31, 2021 · 3 shares · 5,281 followers View post →
Teodoro Laino
@teodorolaino · X

- RXN fingerprints (https://t.co/4OxGGSaoqZ) - Atom-mapping (https://t.co/Jtw8olp5MU) - Extraction of actions from paragraphs (https://t.co/k022hOOnch) - Inference of experimental procedures (https://t.co/aDGEaTWWxt) - Noise removal (https://t.co/hqacZzM9LS) ...

Aug 31, 2021 · 11 likes · 3 shares · 1,917 followers View post →
Haibin SU 蘇海斌
@Laviebay · X

RT @pschwllr: What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Than…

May 10, 2021 · 4 shares · 245 followers View post →
Philip Vollet
@philipvollet · X

RT @pschwllr: What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Than…

May 10, 2021 · 4 shares · 30,863 followers View post →
Alain Vaucher
@acvaucher · X

RT @pschwllr: What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Than…

May 10, 2021 · 4 shares · 961 followers View post →
Teodoro Laino
@teodorolaino · X

RT @pschwllr: What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Than…

May 10, 2021 · 4 shares · 1,917 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

What a great start of the week - RXNMapper (https://t.co/SyzvaZ6K5o) is featured in @nathanbenaich’s “Your guide to AI”! Thank you very much, Nathan! https://t.co/JFgtgqLlJa https://t.co/56VEuEeBrl

May 10, 2021 · 25 likes · 4 shares · 5,281 followers View post →
Alfasoft
@alfasoft_uk · X

Extraction of organic #chemistry grammar from unsupervised learning of chemical reactions https://t.co/4nrDnFXo4n

May 7, 2021 · 456 followers View post →
Matteo Manica
@drugilsberg · X

RT @pschwllr: Some of my PhD work (including RXNMapper https://t.co/SyzvaZ6K5o) is featured in @philipcball’s latest column on “Learning th…

Apr 23, 2021 · 4 shares · 1,056 followers View post →
Joel Chen
@joel_chen_ · X

RT @pschwllr: Some of my PhD work (including RXNMapper https://t.co/SyzvaZ6K5o) is featured in @philipcball’s latest column on “Learning th…

Apr 23, 2021 · 4 shares · 253 followers View post →
RXN for Chemistry
@ForRxn · X

RT @pschwllr: Some of my PhD work (including RXNMapper https://t.co/SyzvaZ6K5o) is featured in @philipcball’s latest column on “Learning th…

Apr 23, 2021 · 4 shares · 949 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

Some of my PhD work (including RXNMapper https://t.co/SyzvaZ6K5o) is featured in @philipcball’s latest column on “Learning the language of chemistry”! Thank you very much, Phil! Check it out in @ChemistryWorld ⬇️ https://t.co/8ELgK4U27l https://t.co/Y68zBHZYTR

Apr 23, 2021 · 19 likes · 4 shares · 5,281 followers View post →
Druse Labs
@druselabs1 · X

https://t.co/3xeeJzpb4N Extraction of organic chemistry grammar from unsupervised learning of chemical reactions by Philippe Schwaller Benjamin Hoover (et al.) Hendrik Strobelt Teodoro Laino attention-guided mapping deep neural network transformers chemical synthesis

Apr 18, 2021 · 1 like · 1,266 followers View post →
Rania
@fusionconfusion · X

RT @Ale_Curioni: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 4 shares · 617 followers View post →
Kathryn Guarini, PhD
@kwguarini · X

RT @Ale_Curioni: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 4 shares · 2,445 followers View post →
Teodoro Laino
@teodorolaino · X

RT @Ale_Curioni: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 4 shares · 1,917 followers View post →
Katia Moskvitch, MPhil
@SciTech_Cat · X

RT @Ale_Curioni: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 4 shares · 6,550 followers View post →
Alessandro Curioni
@Ale_Curioni · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/HhjmpSCx3C

Apr 13, 2021 · 14 likes · 4 shares · 2,974 followers View post →
Fahad T ALGorain, PhD
@FahadGorain · X

RT @future_of_AI: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/a7ZH7bVziU via @gl…

Apr 12, 2021 · 1 share · 687 followers View post →
Future of AI
@future_of_AI · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/a7ZH7bVziU via @glouppe

Apr 12, 2021 · 3 likes · 1 share · 3,849 followers View post →
Future of AI
@future_of_AI · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/mQnhn77bDh via @glouppe

Apr 12, 2021 · 3,849 followers View post →
Rajesh
@imrajeshberwal · X

RT @EmekaOkoye: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/bm5xwT0rN1 #MachineLe…

Apr 11, 2021 · 1 share · 642 followers View post →
Emeka Azuka Okoye
@EmekaOkoye · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/bm5xwT0rN1 #MachineLearning #ml #NLP #chemistry #science

Apr 11, 2021 · 1 like · 1 share · 23,396 followers View post →
いわも
@Yu_always_lazy · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/8Zgy9oToUq  教師なしで化学反応自体を学習.99.4% correct atom-mappings に成功. 物理法則を機械学習で学べる点がアツい.Unsupervised learning age is coming too close!!

Apr 11, 2021 · 1 like · 292 followers View post →
Marco Meza
@markant8 · X

RT @Deep_In_Depth: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/vEALmPJapa #DL #AI…

Apr 9, 2021 · 4 shares · 57 followers View post →
Education & Entertainment
@education_24x7 · X

RT @Deep_In_Depth: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/vEALmPJapa #DL #AI…

Apr 9, 2021 · 4 shares · 8,273 followers View post →
David Graña
@drdavidgrana · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions | Science Advances ⁦@hyounpark⁩ https://t.co/6hGu8CYHjp

Apr 9, 2021 · 3 likes · 76 followers View post →
Sheeraz Akram
@SheerazAkramPhD · X

RT @Deep_In_Depth: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/vEALmPJapa #DL #AI…

Apr 8, 2021 · 4 shares · 548 followers View post →
PyScale
@PyScaleLLC · X

RT @Deep_In_Depth: Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/vEALmPJapa #DL #AI…

Apr 8, 2021 · 4 shares · 3,259 followers View post →
Deep_In_Depth
@Deep_In_Depth · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/vEALmPJapa #DL #AI #ML #DeepLearning #ArtificialIntelligence #MachineLearning #ComputerVision #AutonomousVehicles #NeuroMorphic #Robotics

Apr 8, 2021 · 1 like · 4 shares · 14,547 followers View post →
mat_mol_ml_papers
@mat_mol_ml · X

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions https://t.co/binu2hkhEz

Apr 7, 2021 · 354 followers View post →
Philippe Schwaller (he/him)
@pschwllr · X

@uddupa @IBMResearch @teodorolaino @jrjrjlr @DCBunibern @unibern @reymondgroup 4/4 Chapter 8 - Extraction of organic chemistry grammar from unsupervised learning of chemical reactions: https://t.co/zFZIPRRO6O (preprint) / https://t.co/hvuJ98RuyS (demo)

Mar 4, 2021 · 2 likes · 5,281 followers View post →