-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathindex.html
More file actions
661 lines (592 loc) · 39.1 KB
/
Copy pathindex.html
File metadata and controls
661 lines (592 loc) · 39.1 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
<!DOCTYPE html>
<html lang="en" data-theme="dark">
<head>
<meta charset="UTF-8">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
<script>
// Set theme before first paint to avoid a flash of the wrong theme
(function () {
var saved = localStorage.getItem('theme');
if (saved) {
document.documentElement.setAttribute('data-theme', saved);
} else if (window.matchMedia && window.matchMedia('(prefers-color-scheme: light)').matches) {
document.documentElement.setAttribute('data-theme', 'light');
}
})();
</script>
<title>Adil Kabylda</title>
<meta name="description" content="Adil Kabylda — postdoctoral researcher in Theoretical Chemical Physics at the University of Luxembourg, developing machine learning force fields for (bio)molecular simulations.">
<link rel="icon" type="image/svg" href="media/logo_red.svg">
<!-- Open Graph / social sharing -->
<meta property="og:type" content="profile">
<meta property="og:title" content="Adil Kabylda">
<meta property="og:description" content="Postdoctoral researcher in Theoretical Chemical Physics at the University of Luxembourg, developing machine learning force fields for (bio)molecular simulations.">
<meta property="og:image" content="https://kabylda.github.io/media/photo.jpeg">
<meta property="og:url" content="https://kabylda.github.io/">
<meta name="twitter:card" content="summary">
<meta name="twitter:title" content="Adil Kabylda">
<meta name="twitter:description" content="Postdoctoral researcher in Theoretical Chemical Physics at the University of Luxembourg, developing machine learning force fields for (bio)molecular simulations.">
<meta name="twitter:image" content="https://kabylda.github.io/media/photo.jpeg">
<!-- Structured data -->
<script type="application/ld+json">
{
"@context": "https://schema.org",
"@type": "Person",
"name": "Adil Kabylda",
"url": "https://kabylda.github.io/",
"image": "https://kabylda.github.io/media/photo.jpeg",
"jobTitle": "Postdoctoral Researcher",
"affiliation": {
"@type": "Organization",
"name": "University of Luxembourg"
},
"alumniOf": ["University of Luxembourg", "Moscow State University"],
"sameAs": [
"https://scholar.google.com/citations?user=BIi43qMAAAAJ",
"https://orcid.org/0000-0002-8620-6135",
"https://x.com/kabylda_",
"https://bsky.app/profile/kabylda.bsky.social",
"https://www.linkedin.com/in/kabylda/"
]
}
</script>
<!-- Google Analytics -->
<script async src="https://www.googletagmanager.com/gtag/js?id=G-KMZT3VV1C0"></script>
<script>
window.dataLayer = window.dataLayer || [];
function gtag(){dataLayer.push(arguments);}
gtag('js', new Date());
gtag('config', 'G-KMZT3VV1C0');
</script>
<link rel="stylesheet" href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/6.7.2/css/all.min.css" integrity="sha512-Evv84Mr4kqVGRNSgIGL/F/aIDqQb7xQ2vcrdIwxfjThSH8CSR7PBEakCr51Ck+w+/U6swU2Im1vVX0SVk9ABhg==" crossorigin="anonymous" referrerpolicy="no-referrer" />
<style>
:root[data-theme="light"] {
--text-color: #484848;
--bg-color: #ffffff;
--link-color: #B22222;
--link-hover: #8e1b1b;
}
:root[data-theme="dark"] {
--text-color: #e0e0e0;
--bg-color: #1a1a1a;
--link-color: #ff6b6b;
--link-hover: #ff8585;
}
* {
font-family: -apple-system, "San Francisco", BlinkMacSystemFont, "Segoe UI", Roboto, Helvetica, Arial, sans-serif;
color: var(--text-color);
line-height: 1.5;
transition: color 0.3s ease;
box-sizing: border-box;
}
body {
max-width: 1000px;
margin: auto;
padding: 1em;
font-size: 16px;
background-color: var(--bg-color);
transition: background-color 0.3s ease;
}
h2 {
font-size: 1.2em;
font-weight: bold;
}
h3 {
font-size: 1.05em;
font-weight: bold;
margin: 0.8em 0 0.2em 0;
}
.pub-list li {
margin: 4px 0;
}
.news-toggle {
background: none;
border: none;
cursor: pointer;
padding: 4px 0;
font-size: 0.95em;
color: var(--link-color);
}
.news-toggle:hover {
color: var(--link-hover);
text-decoration: underline;
}
.news-item.hidden {
display: none;
}
header {
text-align: center;
margin: 1em 0;
font-size: 1.2em;
}
.tab-content {
display: none;
padding: 15px 0;
}
.tab-content.active {
display: block;
}
.tab-button {
background: none;
border: none;
padding: 4px 6px;
cursor: pointer;
font-size: 0.9em;
color: var(--text-color);
white-space: nowrap;
}
.tab-button.active {
border-bottom: 2px solid var(--link-color);
}
a {
text-decoration: none;
color: var(--link-color);
}
a:hover {
color: var(--link-hover);
text-decoration: underline;
}
.profile-section {
display: flex;
flex-direction: column;
align-items: center;
gap: 1.5em;
margin-bottom: 2em;
}
.profile-image {
width: 200px;
height: 200px;
border-radius: 50%;
}
footer {
margin-top: 2em;
text-align: center;
}
footer ul {
list-style: none;
padding: 0;
display: flex;
justify-content: center;
gap: 1.5em;
flex-wrap: wrap;
}
.social-icon {
font-size: 24px;
color: var(--text-color);
}
.news-item {
margin: 10px 0;
}
.theme-toggle {
background: none;
border: none;
cursor: pointer;
font-size: 1em;
padding: 4px;
color: var(--text-color);
white-space: nowrap;
}
nav {
display: flex;
flex-wrap: nowrap;
justify-content: center;
gap: 0.5em;
padding: 0.5em;
overflow-x: auto;
}
ul {
padding-left: 20px;
}
.text {
font-size: 15px;
line-height: 1.6;
}
@media (min-width: 768px) {
.tab-button {
padding: 8px;
font-size: 1em;
}
.profile-section {
flex-direction: row;
align-items: flex-start;
}
body {
padding: 2em;
}
.profile-image {
width: 270px;
height: 270px;
}
.social-icon {
font-size: 30px;
}
.theme-toggle {
font-size: 1.2em;
padding: 5px;
}
.text {
font-size: 16px;
}
}
.sr-only {
position: absolute;
width: 1px;
height: 1px;
padding: 0;
margin: -1px;
overflow: hidden;
clip: rect(0, 0, 0, 0);
white-space: nowrap;
border: 0;
}
</style>
</head>
<body>
<header>
<h1 class="sr-only">Adil Kabylda</h1>
<nav>
<button class="tab-button active" onclick="showTab('home')">Adil Kabylda</button>
<button class="tab-button" onclick="showTab('resume')">Resume</button>
<button class="tab-button" onclick="showTab('publications')">Publications</button>
<button class="theme-toggle" onclick="toggleTheme()">🌓</button>
</nav>
</header>
<!-- Home Tab -->
<div id="home" class="tab-content active">
<div class="profile-section">
<img src="media/photo.jpeg" class="profile-image" alt="Adil Kabylda">
<div class="text">
I am a postdoctoral researcher in the <a href="https://www.tcpunilu.com/" target="_blank" rel="noopener">Theoretical Chemical Physics</a> group at the University of Luxembourg,
where I recently obtained my Ph.D. under the supervision of Prof. Alexandre Tkatchenko. My research focuses on extending the applicability of
machine learning force fields to larger (bio)molecules, with particular emphasis on accurately describing long-range interactions.
My ultimate goal is to enable atomistic modeling and understanding of increasingly complex (bio)molecular systems.
<br> <br>
I received my B.Sc. and M.Sc. in chemistry from Moscow State University in 2021, specializing in physical and quantum chemistry.
During my master's degree, I joined the <a href="https://qpd.chem.msu.ru/" target="_blank" rel="noopener">Quantum Photodynamics Laboratory</a>,
where I studied fundamental chemical processes of living organisms using state-of-the-art quantum chemistry methods.
These included photo-induced isomerization of retinal, proton and electron transfer in green fluorescent protein.
As an undergraduate, I pursued research in organic synthesis, developing efficient routes to naturally occurring alkaloids
and designing asymmetric ion-pairing catalysts.
<br> <br>
I grew up in Pavlodar, Kazakhstan, and discovered my passion for the natural sciences through high school chemistry olympiads.
Besides research, my interests include counter-strike, chess, and russian rap music.
</div>
</div>
<h2>Latest News</h2>
<div class="news-section">
<b>07/2026</b> - Our work on <a href="https://doi.org/10.1103/pv86-l9h7" target="_blank" rel="noopener">MBD-ML</a> is published in the first issue of <em>PRX Intelligence</em> <br>
<b>07/2026</b> - We organized a <a href="https://gpmlffworkshop.github.io/" target="_blank" rel="noopener">workshop</a> on general-purpose MLFFs (<a href="https://www.youtube.com/playlist?list=PLH8nRg854m3U" target="_blank" rel="noopener">recordings</a>) <br>
<b>06/2026</b> - I gave an invited talk at <a href="https://pasc-conference.org/editions/pasc26/presentation/?id=msa184&sess=sess111" target="_blank" rel="noopener">PASC26</a> Minisymposium in Bern (online, <a href="media/pasc26_slides.pdf" target="_blank" rel="noopener">slides</a>) <br>
<b>06/2026</b> - Honored to be selected as a delegate at the 56th <a href="https://achievement.org/summit/" target="_blank" rel="noopener">International Achievement Summit</a> in Washington, DC! <br>
<b>06/2026</b> - I was featured in the Science category of <a href="https://forbes.kz/articles/forbes-kazakhstan-predstavlyaet-reyting-30-do-30-e11bed" target="_blank" rel="noopener">Forbes Kazakhstan 30u30</a>! <br>
<b>05/2026</b> - <a href="https://arxiv.org/abs/2605.28960" target="_blank" rel="noopener">How Atoms Interact Within Molecules</a> is out on <em>arXiv</em> <br>
<b>04/2026</b> - Received a <a href="https://research.google/programs-and-events/google-academic-research-awards/" target="_blank" rel="noopener">2026 Google Academic Research Award</a> to support our MLFF efforts! <br>
<b>04/2026</b> - I gave an invited talk at ShanghaiTech University (SPST) <br>
<b>03/2026</b> - I gave an invited talk in the Physics Department at <a href="https://www.phys.tsinghua.edu.cn/info/1063/6724.htm" target="_blank" rel="noopener">Tsinghua University</a> in Beijing <br>
<b>03/2026</b> - Our work on <a href="https://doi.org/10.1088/3050-287X/ae5267" target="_blank" rel="noopener">QCell</a> is published in <em>AI Sci.</em> <br>
<b>02/2026</b> - Our work on <a href="https://arxiv.org/abs/2602.22086" target="_blank" rel="noopener">MBD-ML</a> is out on <em>arXiv</em> <br>
<span id="older-news" class="news-item hidden">
<b>01/2026</b> - I defended my thesis! <br>
<b>11/2025</b> - Our perspective on the state of MLFFs is published in the <a href="https://arxiv.org/abs/2511.20976" target="_blank" rel="noopener">AI4X Roadmap</a> <br>
<b>11/2025</b> - I gave an invited talk at KU Leuven's Quantum & Physical Chemistry Division Seminar <br>
<b>10/2025</b> - Our new QCell dataset is out on <a href="https://arxiv.org/abs/2510.09939" target="_blank" rel="noopener">arXiv</a> and <a href="https://zenodo.org/records/17234182" target="_blank" rel="noopener">Zenodo</a>! <br>
<b>09/2025</b> - I gave an invited talk at the <a href="https://ljc.group.cam.ac.uk/dft-2025" target="_blank" rel="noopener">Lennard-Jones Centre Meeting</a> in Cambridge <br>
<b>08/2025</b> - Our work on <a href="https://doi.org/10.1021/jacs.5c09558" target="_blank" rel="noopener">SO3LR</a> MLFF for (bio)molecular simulations is published in <em>JACS</em> (<a href="media/jacs_cover_2025.jpeg" target="_blank" rel="noopener">featured on the cover</a>)! <br>
<b>07/2025</b> - I gave a contributed talk at <a href="https://ai4x.cc/" target="_blank" rel="noopener">AI4X</a> in Singapore <br>
<b>06/2025</b> - I gave a contributed talk at <a href="https://www.watoc2025.no/" target="_blank" rel="noopener">WATOC</a> in Oslo <br>
<b>05/2025</b> - I gave an invited hands-on session at the <a href="https://www.cecam.org/workshop-details/machine-learning-in-physical-sciences-theory-and-applications-1449" target="_blank" rel="noopener">ML in Physical Sciences</a> CECAM School in Lyon<br>
<b>05/2025</b> - I gave an invited talk at the <a href="https://www.physik.fu-berlin.de/en/einrichtungen/ag/ag-clementi/index.html" target="_blank" rel="noopener">Theoretical and Computational Biophysics</a> Group Seminar in Berlin <br>
<b>04/2025</b> - I gave an invited talk at the <a href="https://www.cecam.org/workshop-details/aichemist-1374" target="_blank" rel="noopener">AIChemist</a> Flagship School in Lausanne <br>
<b>03/2025</b> - I am visiting <a href="https://web.ml.tu-berlin.de/" target="_blank" rel="noopener">Klaus-Robert Müller's group</a> in Berlin for the next three months <br>
<b>02/2025</b> - Two parts (<a href="https://doi.org/10.1039/D4SC06529H" target="_blank" rel="noopener">I</a>, <a href="https://doi.org/10.1039/D4SC06530A" target="_blank" rel="noopener">II</a>) of the TEA Crash Testing MLFFs Challenge are published in <em>Chem. Sci.</em> <br>
<b>01/2025</b> - Our paper on <a href="https://doi.org/10.1021/acs.jctc.4c01424" target="_blank" rel="noopener">Analyzing Atomic Interactions in Molecules as Learned by Neural Networks</a> is out in <em>JCTC</em> <br>
<b>12/2024</b> - Our work on <a href="https://doi.org/10.1002/adfm.202417891" target="_blank" rel="noopener">Modeling of Mechanical Properties of Nanoporous Graphenes</a> is out in <em>Adv. Funct. Mater.</em> <br>
<b>11/2024</b> - I gave an invited talk at the <a href="https://www.epfl.ch/labs/cosmo/" target="_blank" rel="noopener">COSMO Lab</a> Seminar in Lausanne <br>
<b>11/2024</b> - I gave an invited talk at the <a href="https://www.cecam.org/workshop-details/beyond-ground-state-simulations-navigating-challenges-in-excited-states-of-extended-molecules-and-materials-1285" target="_blank" rel="noopener">CECAM Workshop</a> in Lausanne <br>
<b>10/2024</b> - I gave an invited talk at the <a href="https://ai4sciencetalks.github.io/projects/molecular_simulations_force_fields_adil/" target="_blank" rel="noopener">AI4Science</a> online seminar <br>
<b>10/2024</b> - I gave an invited talk at the <a href="https://meetings.telluridescience.org/meetings/workshop-details?wid=1186" target="_blank" rel="noopener">TSRC Workshop</a> in Telluride <br>
<b>10/2024</b> - Our work on <a href="https://doi.org/10.26434/chemrxiv-2024-bdfr0-v2" target="_blank" rel="noopener">Molecular Simulations with SO3LR</a> is out on <em>ChemRxiv</em> (<a href="https://github.com/general-molecular-simulations/so3lr" target="_blank" rel="noopener">github</a>)! <br>
<b>05/2024</b> - Great news! I won Wiley-VCH Best Poster Award at the <a href="https://ccsc2024.github.io/" target="_blank" rel="noopener">Chemical Compound Space Conference</a> in Heidelberg <br>
<b>05/2024</b> - I gave an invited talk at the uni.lu ML seminar <br>
<b>12/2023</b> - I gave a talk at the IPAM reunion in Lake Arrowhead. Feels great to be back in sunny LA <br>
<b>09/2023</b> - Just got through my second thesis committee meeting - the journey continues! <br>
<b>07/2023</b> - I will be traveling to Los Angeles in December for an <a href="https://www.ipam.ucla.edu/qmm2022" target="_blank" rel="noopener">IPAM reunion conference</a> <br>
<b>06/2023</b> - Our paper on <a href="https://doi.org/10.1038/s41467-023-39214-w" target="_blank" rel="noopener">Efficient interatomic descriptors for MLFFs of extended molecules</a> is now published in <em>Nat. Commun.</em> <br>
<b>05/2023</b> - New website is up! <br>
</span>
<button class="news-toggle" id="news-toggle-btn" onclick="toggleNews()">Show older news ▾</button>
</div>
</div>
<!-- Resume Tab -->
<div id="resume" class="tab-content">
<h2>Education</h2>
<ul>
<li>2021 – 2026, Ph.D. in Physics, University of Luxembourg<br>
Thesis: <i><a href="https://hdl.handle.net/10993/67501" target="_blank" rel="noopener">General-Purpose Machine Learning Force Fields for (Bio)Molecular Simulations</a></i></li>
<li>2015 – 2021, B.Sc. and M.Sc. in Chemistry (summa cum laude), GPA: 3.93/4.00, Moscow State University<br>
M.Sc. thesis: <i>Modelling Mechanisms and Kinetics of Photochemical Reactions of Biomolecular Chromophores</i></li>
</ul>
<h2>Professional experience</h2>
<ul>
<li>2021 – present, <a href="https://www.tcpunilu.com/" target="_blank" rel="noopener">Theoretical Chemical Physics Group</a>, University of Luxembourg</li>
<li>2025, <a href="https://web.ml.tu-berlin.de/" target="_blank" rel="noopener">Machine Learning Group</a>, TU Berlin</li>
<li>2022, <a href="https://www.ipam.ucla.edu/qmm2022" target="_blank" rel="noopener">Institute for Pure and Applied Mathematics</a>, UCLA, Los Angeles</li>
<li>2018 – 2021, <a href="https://qpd.chem.msu.ru/" target="_blank" rel="noopener">Laboratory of Quantum Photodynamics</a>, Moscow State University</li>
<li>2018, <a href="https://tanchoonhong.wixsite.com/tchlab" target="_blank" rel="noopener">TCH Laboratory</a>, Nanyang Technological University, Singapore</li>
<li>2017, Laboratory of Laser Diagnostics, Moscow State University</li>
<li>2015 – 2018, Laboratory of Organic Synthesis, Moscow State University</li>
</ul>
<h2>Awards</h2>
<ul>
<li>2026, <a href="https://research.google/programs-and-events/google-academic-research-awards/" target="_blank" rel="noopener">Google Academic Research Award</a></li>
<li>2026, Delegate at the 56th <a href="https://achievement.org/summit/" target="_blank" rel="noopener">International Achievement Summit</a></li>
<li>2026, <a href="https://forbes.kz/articles/forbes-kazakhstan-predstavlyaet-reyting-30-do-30-e11bed" target="_blank" rel="noopener">Forbes Kazakhstan 30 Under 30</a>, Science category</li>
<li>2024, Wiley-VCH Best Poster Award at the <a href="https://ccsc2024.github.io/" target="_blank" rel="noopener">Chemical Compound Space Conference</a></li>
<li>2022, Lindau Fellow at the <a href="https://www.lindau-nobel.org/71st-lindau-nobel-laureate-meeting-2022/" target="_blank" rel="noopener">71st Lindau Nobel Laureate Meeting</a>
dedicated to Chemistry <a href="https://www.fnr.lu/research-with-impact-fnr-highlight/lindau-adil-kabylda/" target="_blank" rel="noopener">(interview)</a></li>
<li>2021, <a href="https://www.fnr.lu/results-2021-afr-call/" target="_blank" rel="noopener">FNR AFR Individual PhD Fellowship</a></li>
<li>2021, Graduated Summa Cum Laude</li>
<li>2021, Outstanding M.Sc. Thesis Award</li>
<li>2020, Yandex Silver medal</li>
<li>2018 – 2021, Increased State Academic Scholarship</li>
<li>2018, Summer Research Fellowship, Nanyang Technological University</li>
<li>2016, <a href="https://www.msu.ru/news/nam-261-i-my-molody-.html" target="_blank" rel="noopener">Student of the year</a>: awarded for outstanding achievements to five students across all MSU departments</li>
<li>2015, Valedictorian of Pavlodar Region, Kazakhstan</li>
<li>2015, <a href="https://www.icho-official.org/results/results.php?id=47&year=2015" target="_blank" rel="noopener">Gold medal</a> at the 47th International Chemistry Olympiad</li>
<!-- <li>2014, <a href="https://www.icho-official.org/results/results.php?id=46&year=2014" target="_blank" rel="noopener">Silver medal</a> at the 46th International Chemistry Olympiad</li> -->
</ul>
<h2>Teaching and Service</h2>
<ul>
<li>Since 2024, Reviewer for Chem. Sci., JACS, JACS Au, JCTC, JPC, JPC Letters, Nat. Commun., Nat. Mach. Intell., npj Comput. Mater.</li>
<li>2026, Co-organizer of the <a href="https://gpmlffworkshop.github.io/" target="_blank" rel="noopener">GP-MLFF 2026 Workshop</a> in Luxembourg</li>
<li>2024, Teaching assistant in Programming for Physics course, University of Luxembourg</li>
<li>2023, Co-organizer of the <a href="https://estml.github.io/" target="_blank" rel="noopener">ESTML 2023 Workshop</a> in Levi, Finland</li>
<li>2022, Teaching assistant in Quantum Mechanics course, University of Luxembourg</li>
<li>2021, Teaching assistant in Advanced Physical Chemistry course, MSU</li>
<li>2020 – 2021, Co-supervised three undergraduate semester projects in Physical and Quantum Chemistry, MSU</li>
<li>2015 – 2021, Lecturer in Physical and Quantum Chemistry for Kazakhstan national/regional high-school chemistry team</li>
<li>2019, Member of <a href="https://2019.igem.org/Team:Moscow" target="_blank" rel="noopener">Team Moscow</a> at iGEM 2019:
supervised a student in the kinetic modeling of biomolecular interactions</li>
<li>2015 – 2016, Jury at Regional Chemistry Olympiad, Pavlodar, Kazakhstan</li>
<li>2015, Article Author <a href="https://www.instagram.com/oyla.xyz/" target="_blank" rel="noopener">OYLA</a> popular-scientific magazine, Almaty, Kazakhstan</li>
</ul>
<h2>Miscellaneous</h2>
<ul>
<li>2018, 2nd place at MSU CS:GO Championship, Team nP2.0</li>
<li>2017, 3rd place at MSU CS:GO Championship, Team nP</li>
<li>2016, 4th place at MSU Chemistry Department Chess Championship</li>
</ul>
</div>
<!-- Publications Tab -->
<div id="publications" class="tab-content">
<h2>Publications</h2>
18 publications (incl. 8 as first author); >670 citations on
<a href="https://scholar.google.com/citations?user=BIi43qMAAAAJ" target="_blank" rel="noopener">Google Scholar</a>, h-index ≥11.
<h3>(Co-)First Author</h3>
<ol class="pub-list">
<li>
<em><a href="https://arxiv.org/abs/2605.28960" target="_blank" rel="noopener">How Atoms Interact Within Molecules</a></em><br>
<b>A. Kabylda</b>, M. Esders, M. Gori, S. Chmiela, K.-R. Müller, A. Tkatchenko <br>
<em>arXiv</em> <b>2026</b>, 2605.28960
</li>
<li>
<em><a href="https://doi.org/10.1088/3050-287X/ae5267" target="_blank" rel="noopener">QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments</a></em><br>
<b>A. Kabylda</b>, S. Suárez-Dou, N. Davoine, F.N. Brünig, A. Tkatchenko <br>
<em>AI Sci.</em> <b>2026</b>, 2, 025003
</li>
<li>
<em><a href="https://hdl.handle.net/10993/67501" target="_blank" rel="noopener">General-Purpose Machine Learning Force Fields for (Bio)Molecular Simulations</a></em><br>
<b>A. Kabylda</b> <br>
<em>University of Luxembourg</em> <b>2026</b>, Ph.D. Thesis
</li>
<li>
<em><a href="https://doi.org/10.1021/jacs.5c09558" target="_blank" rel="noopener">Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields</a></em><br>
<b>A. Kabylda</b>, J.T. Frank, S. Suárez-Dou, A. Khabibrakhmanov, L. Medrano Sandonas, O.T. Unke, S. Chmiela, K.-R. Müller, A. Tkatchenko <br>
<em>J. Am. Chem. Soc.</em> <b>2025</b>, 147, 37, 33723 — <b><a href="media/jacs_cover_2025.jpeg" target="_blank" rel="noopener">Cover article</a></b>
</li>
<li>
<em><a href="https://doi.org/10.1002/adfm.202417891" target="_blank" rel="noopener">Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine-Learned Force Fields Compared to Local and Reactive Potentials</a></em><br>
<b>A. Kabylda</b>, B. Mortazavi, X. Zhuang, A. Tkatchenko <br>
<em>Adv. Funct. Mater.</em> <b>2025</b>, 35, 2417891
</li>
<li>
<em><a href="https://doi.org/10.1038/s41467-023-39214-w" target="_blank" rel="noopener">Efficient Interatomic Descriptors for Accurate Machine Learning Force Fields of Extended Molecules</a></em><br>
<b>A. Kabylda</b>, V. Vassilev-Galindo, S. Chmiela, I. Poltavsky, A. Tkatchenko <br>
<em>Nat. Commun.</em> <b>2023</b>, 14, 3562
</li>
<li>
<em><a href="https://doi.org/10.1021/jacs.1c10752" target="_blank" rel="noopener">Light Driven Ultrafast Bioinspired Molecular Motors: Steering and Accelerating Photoisomerization Dynamics of Retinal</a></em><br>
E. Gruber, <b>A.M. Kabylda</b>, M.B. Nielsen, A.P. Rasmussen, R. Teiwes, P.A. Kusochek, A.V. Bochenkova, L.H. Andersen <br>
<em>J. Am. Chem. Soc.</em> <b>2022</b>, 144, 1, 69
</li>
<li>
<em><a href="https://doi.org/10.3389/fmolb.2020.00176" target="_blank" rel="noopener">A General Mechanism of Green-to-Red Photoconversions of GFP</a></em><br>
D.A. Gorbachev, E.F. Petrusevich, <b>A.M. Kabylda</b>, E.G. Maksimov, K.A. Lukyanov, A.M. Bogdanov, M.S. Baranov, A.V. Bochenkova, A.S. Mishin <br>
<em>Front. Mol. Biosci.</em> <b>2020</b>, 7, 176
</li>
</ol>
<h3>Contributing Author</h3>
<ol class="pub-list" start="9">
<li>
<em><a href="https://doi.org/10.1103/pv86-l9h7" target="_blank" rel="noopener">MBD-ML: Many-Body Dispersion from Machine Learning for Molecules and Materials</a></em><br>
E. Moerman, <b>A. Kabylda</b>, A. Khabibrakhmanov, A. Tkatchenko <br>
<em>PRX Intelligence</em> <b>2026</b>, 1, 013003
</li>
<li>
<em><a href="https://arxiv.org/abs/2511.20976" target="_blank" rel="noopener">AI4X Roadmap: Artificial Intelligence for the Advancement of Scientific Pursuit and Its Future Directions</a></em><br>
S.G. Dale, N. Kazeev, A.J.A. Price, …, <b>A. Kabylda</b>, I. Poltavsky, A. Tkatchenko, …, J.-H. Garcia <br>
<em>arXiv</em> <b>2025</b>, 2511.20976
</li>
<li>
<em><a href="https://doi.org/10.1021/acs.jctc.4c01424" target="_blank" rel="noopener">Analyzing Atomic Interactions in Molecules as Learned by Neural Networks</a></em><br>
M. Esders, T. Schnake, J. Lederer, <b>A. Kabylda</b>, G. Montavon, A. Tkatchenko, K.-R. Müller <br>
<em>J. Chem. Theory Comput.</em> <b>2025</b>, 21, 2, 714
</li>
<li>
<em><a href="https://doi.org/10.1039/D4SC06530A" target="_blank" rel="noopener">Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023</a></em><br>
I. Poltavsky, M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, N.J. Browning, S. Chmiela, M. Cui, J.T. Frank, S. Heinen, B. Huang, S. Käser, <b>A. Kabylda</b>, D. Khan, C. Müller, A.J.A. Price, K. Riedmiller, K. Töpfer, T.W. Ko, M. Meuwly, M. Rupp, G. Csányi, O.A. von Lilienfeld, J.T. Margraf, K.-R. Müller, A. Tkatchenko <br>
<em>Chem. Sci.</em> <b>2025</b>, 16, 3738
</li>
<li>
<em><a href="https://doi.org/10.1039/D4SC06529H" target="_blank" rel="noopener">Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023</a></em><br>
I. Poltavsky, M. Puleva, A. Charkin-Gorbulin, G. Fonseca, I. Batatia, N.J. Browning, S. Chmiela, M. Cui, J.T. Frank, S. Heinen, B. Huang, S. Käser, <b>A. Kabylda</b>, D. Khan, C. Müller, A.J.A. Price, K. Riedmiller, K. Töpfer, T.W. Ko, M. Meuwly, M. Rupp, G. Csányi, O.A. von Lilienfeld, J.T. Margraf, K.-R. Müller, A. Tkatchenko <br>
<em>Chem. Sci.</em> <b>2025</b>, 16, 3720
</li>
<li>
<em><a href="https://doi.org/10.1126/sciadv.adf0873" target="_blank" rel="noopener">Accurate Global Machine Learning Force Fields for Molecules with Hundreds of Atoms</a></em><br>
S. Chmiela, V. Vassilev-Galindo, O.T. Unke, <b>A. Kabylda</b>, H.E. Sauceda, A. Tkatchenko, K.-R. Müller <br>
<em>Sci. Adv.</em> <b>2023</b>, 9, eadf0873
</li>
<li>
<em><a href="https://doi.org/10.1002/cphc.202100068" target="_blank" rel="noopener">Controlling Light-Induced Proton Transfer from the GFP Chromophore</a></em><br>
J. Langeland, N.W. Persen, E. Gruber, H.V. Kiefer, <b>A.M. Kabylda</b>, A.V. Bochenkova, L.H. Andersen <br>
<em>ChemPhysChem</em> <b>2021</b>, 22, 9, 833 — <b><a href="https://doi.org/10.1002/cphc.202100282" target="_blank" rel="noopener">Cover article</a></b>
</li>
<li>
<em><a href="https://doi.org/10.1021/acscatal.9b04862" target="_blank" rel="noopener">Bisguanidinium-Catalyzed Epoxidation of Allylic and Homoallylic Amines under Phase Transfer Conditions</a></em><br>
K.F. Chin, X. Ye, Y. Li, R. Lee, <b>A.M. Kabylda</b>, D. Leow, X. Zhang, E.C.X. Ang, C.-H. Tan <br>
<em>ACS Catal.</em> <b>2020</b>, 10, 4, 2684 — <b><a href="https://pubs.acs.org/toc/accacs/10/4" target="_blank" rel="noopener">Cover article</a></b>
</li>
<li>
<em><a href="https://doi.org/10.1002/ejoc.201800992" target="_blank" rel="noopener">Efficient Synthesis of the Peptide Fragment of the Natural Depsipeptides Jaspamide and Chondramide</a></em><br>
D.P. Zarezin, O.I. Shmatova, <b>A.M. Kabylda</b>, V.G. Nenajdenko <br>
<em>Eur. J. Org. Chem.</em> <b>2018</b>, 34, 4716
</li>
<li>
<em><a href="https://doi.org/10.1016/j.tet.2018.06.045" target="_blank" rel="noopener">Efficient Synthesis of Tetrazole Derivatives of Cytisine Using the Azido-Ugi Reaction</a></em><br>
D.P. Zarezin, <b>A.M. Kabylda</b>, V.I. Vinogradova, P.V. Dorovatovskii, V.N. Khrustalev, V.G. Nenajdenko <br>
<em>Tetrahedron</em> <b>2018</b>, 74, 32, 4315
</li>
</ol>
<!-- <h2>Conferences</h2>
<ul>
<li><em>Machine Learning Force Fields for Large Molecules</em> (talk) <br>
<a href="https://estml.github.io/" target="_blank">ESTML 2023</a>, Levi, Finland, April <b>2023</b></li>
<li><em>Understanding Interatomic Interactions in Large Molecules from Machine-Learned Force Fields</em> (talk) <br>
TSRC workshop on <a href="https://meetings.telluridescience.org/meetings/workshop-details?wid=1130" target="_blank">“Intermolecular Interactions: New Challenges for ab initio Theory”</a>, Telluride, Colorado, March <b>2023</b></li>
<li><em>Optimizing Descriptors for Accurate Machine Learning Force Fields of Large Molecules</em> (talk) <br>
ACS Fall Meeting, online, August <b>2022</b>.</li>
<li><em>Analyzing Interatomic Features for Machine Learning Force Fields of Large Molecules</em> (poster) <br>
<a href="https://www.psik2022.net/" target="_blank">Psi-k 2022</a>, Lausanne, Switzerland, August <b>2022</b></li>
<li><em>Interatomic Features for Accurate Machine Learning Force Fields of Large Molecules</em> (talk) <br>
<a href="https://www.ipam.ucla.edu/qmm2022" target="_blank">IPAM “Advancing Quantum Mechanics with Mathematics and Statistics”</a> Long Program, Los Angeles, May <b>2022</b></li>
<li><em>Interatomic Features for Accurate Machine Learning Force Fields of Large Molecules</em> (poster) <br>
DPhyMS PhD Day at the University of Luxembourg, Luxembourg, April <b>2022</b></li>
<li><em>Optimizing Descriptors for Accurate ML Modeling of Large and Flexible Molecules</em> (talk) <br>
<a href="https://dqml22.github.io/" target="_blank">DQML conference 2022</a>, Hintertux, Austria, February <b>2022</b></li>
<li>EPFL Summer School on <a href="https://bdmlc2021.epfl.ch/" target="_blank">Big Data and Machine Learning for Chemistry</a>,
online, June <b>2021</b></li>
<li><em>Effect of chemical modifications on the mechanism and kinetics of retinal photoisomerization</em> (talk)<br>
<a href="https://lomonosov2021.chem.msu.ru/" target="_blank">Lomonosov 2021</a>, Moscow, April <b>2021</b>. <a href="https://lomonosov2021.chem.msu.ru/physical1/" target="_blank">Prize for the Best Oral Presentation</a></li>
<li><em>Steered ultrafast photoisomerization dynamics in the locked Schiff-base retinal: a detailed XMCQDPT2 study</em> (poster)<br>
ACS Spring Meeting, online, April <b>2021</b></li>
<li><em>Thermal isomerization of the retinal in the gas phase: a detailed XMCQDPT2 study</em>
(<a href="https://kabylda.files.wordpress.com/2021/02/kabylda_cecam_2021.pdf" target="_blank">talk</a>) <br>
<a href="https://winterschool.cc/" target="_blank">CECAM Workshop, Virtual Winter School on Computational Chemistry</a>, online, February <b>2021</b></li>
<li><em>Ultrafast photoisomerization dynamics of the locked Schiff-base retinals </em>
(<a href="https://dynamicsfd2021-rsc.ipostersessions.com/Default.aspx?s=D0-BD-29-CA-E0-F9-E6-70-AC-4D-92-51-80-6E-2B-1B" target="_blank">poster</a>) <br>
<a href="https://www.rsc.org/events/detail/40791/time-resolved-imaging-of-photo-induced-dynamics-faraday-discussion" target="_blank">Time-resolved imaging of photo-induced dynamics Faraday Discussion</a>, online, February <b>2021</b></li>
<li><em>Molecular mechanism of the retinal chromophore thermal isomerization</em> (talk) <br>
<a href="https://lomonosov2020.chem.msu.ru/" target="_blank">Lomonosov 2020</a>,
Moscow, November <b>2020</b>. <a href="https://lomonosov2020.chem.msu.ru/physical1/" target="_blank">Prize for the Best Oral Presentation</a></li>
<li><a href="https://sites.google.com/view/vctc2020/home" target="_blank">Virtual Conference on Theoretical Chemistry</a>, online, July <b>2020</b></li>
<li><em>Modeling of the structure and electronic spectra of photoconvertible protein Dendra2</em>
(<a href="https://kabylda.files.wordpress.com/2020/03/kabylda_poster_l2019.pdf" target="_blank">poster</a>)<br>
<a href="https://lomonosov2019.chem.msu.ru/" target="_blank">Lomonosov 2019</a>, Moscow, April <b>2019</b></li>
<li><em>Efficient synthesis of the peptide fragment of the natural depsipeptides Jaspamide and Chondramide
(<a href="https://kabylda.files.wordpress.com/2020/03/kabylda_poster_l2018.pdf" target="_blank">poster</a>,
<a href="https://kabylda.files.wordpress.com/2020/03/kabylda_poster_l2018_eng.pdf" target="_blank">eng</a>)</em> <br>
<a href="https://lomonosov-msu.ru/eng/event/5000/" target="_blank">Lomonosov 2018</a>, Moscow, April <b>2018</b> </li>
<li><a href="http://www.chem.msu.ru/rus/events/wsoc-2016/" target="_blank">Winter School of Organic Chemistry</a>, Modern Trends in Organic Chemistry, Krasnovidovo, Russia, January <b>2016</b></li>
</ul> -->
</div>
<footer>
<ul>
<li><a href="https://scholar.google.com/citations?user=BIi43qMAAAAJ" target="_blank" rel="noopener" aria-label="Google Scholar">
<i class="fa-brands fa-google-scholar social-icon"></i>
</a></li>
<li><a href="https://orcid.org/0000-0002-8620-6135" target="_blank" rel="noopener" aria-label="ORCID">
<i class="fa-brands fa-orcid social-icon"></i>
</a></li>
<li><a href="https://x.com/kabylda_" target="_blank" rel="noopener" aria-label="X (Twitter)">
<i class="fa-brands fa-x-twitter social-icon"></i>
</a></li>
<li><a href="https://bsky.app/profile/kabylda.bsky.social" target="_blank" rel="noopener" aria-label="Bluesky">
<i class="fa-brands fa-bluesky social-icon"></i>
</a></li>
<li><a href="https://www.linkedin.com/in/kabylda/" target="_blank" rel="noopener" aria-label="LinkedIn">
<i class="fa-brands fa-linkedin-in social-icon"></i>
</a></li>
</ul>
</footer>
<script>
function showTab(tabId, updateHistory = true) {
// Ignore unknown tabs (e.g. stray URL hashes)
const target = document.getElementById(tabId);
const button = document.querySelector(`button[onclick="showTab('${tabId}')"]`);
if (!target || !button) return;
const alreadyActive = target.classList.contains('active');
// Update buttons
document.querySelectorAll('.tab-button').forEach(b => b.classList.remove('active'));
button.classList.add('active');
// Update content
document.querySelectorAll('.tab-content').forEach(content => {
content.classList.remove('active');
});
target.classList.add('active');
// Update URL
if (updateHistory && !alreadyActive) {
history.pushState(null, '', `#${tabId}`);
}
}
// Handle initial load and back/forward navigation
window.addEventListener('load', () => {
const hash = window.location.hash.slice(1);
if (hash) {
showTab(hash, false);
}
});
window.addEventListener('popstate', () => {
const hash = window.location.hash.slice(1) || 'home';
showTab(hash, false);
});
// Show / hide older news items
function toggleNews() {
const older = document.getElementById('older-news');
const btn = document.getElementById('news-toggle-btn');
const hidden = older.classList.toggle('hidden');
btn.textContent = hidden ? 'Show older news ▾' : 'Show fewer news ▴';
}
// Theme toggle functionality
function applyTheme(theme) {
document.documentElement.setAttribute('data-theme', theme);
}
function toggleTheme() {
const currentTheme = document.documentElement.getAttribute('data-theme');
const newTheme = currentTheme === 'light' ? 'dark' : 'light';
applyTheme(newTheme);
localStorage.setItem('theme', newTheme);
}
</script>
</body>
</html>