1-3 June 2022
NCBJ HQ in Otwock / Hybrid Mode
Europe/Warsaw timezone


Wed­nes­day 01 June 2022 – Fri­day 03 June 2022

NCBJ HQ in Otwock / Hybrid Mode

Scien­ti­fic Pro­gram (last upda­ted: May 30th, 2022)

June 1st

Wel­come Ses­sion

– Wel­come Address: NCBJ Direc­tor prof. Krzysz­tof Kurek (10:00–10:05)
- Wel­come Address: Ato­mic energy and Mate­rials Science in Poland (Mini­stry of Cli­mate and Envi­ron­ment) (10:05–10:10)
- NAWA Wel­come Address 1 (Mr Piotr Kęp­ski) (10:10–10:20)

– Wel­come Address: Chri­sto­phe Galle (CEA, Part­ner of NOMATEN CoE) (10:20–10:25)

– NOMATEN Cen­ter of Excel­lence and Rese­arch Goals: Mikko Alava (NOMATEN CoE Direc­tor) (10:25–10:30)
[coffee break] (10:30–10:45)
- Ove­rview of the Con­fe­rence Pro­gramme (Ste­fa­nos Papa­ni­ko­laou) (10:45–11:00)

Ple­nary Pre­sen­ta­tion:

11:00–11:50: Surya Kali­dindi, Geor­gia Tech, USA,
Machine Lear­ning and Mate­rials Infor­ma­tics Inno­va­tion: Cur­rent State

[Lunch Buffet] (12:00 – 13:00)

Ses­sion 1: Mecha­nics and defects in cry­stals: Large data and machine lear­ning (13:00 – 15:15)

Chair: Fabri­zio Rova­ris (NCBJ)

13:00 – 13:45: Michael Zaiser (FAU Erlan­gen, Ger­many), *on­line, Machine lear­ning micro­struc­ture-pro­perty rela­tions in mecha­nics of mate­rials: Pre­dic­tion, Dia­gno­sis, Opti­mi­za­tion.

13:45 – 14:15: Silvia Bon­fanti (NCBJ, Poland), Pre­dic­ting the failure of two-dimen­sio­nal silica glas­ses.

14:15 – 14:45: Javier Domin­guez (NCBJ, Poland), Machine lear­ning based ato­mi­stic dislo­ca­tion mode­ling of nano­in­den­ta­tion of irra­dia­ted cry­stal­line mate­rials.

14:45 – 15:15: Juha Koivi­sto (Aalto U, Fin­land), Ther­mal gela­tion of cel­lu­lo­sic fiber methyl­cel­lu­lose mixtu­res: rhe­olo­gi­cal pha­ses using Bay­esian opti­mi­za­tion.

[coffee break] [15:15 - 15:30]

Ses­sion 2: Interato­mic Poten­tials towards pro­per cap­ture of meso­scale effects in mole­cu­lar simu­la­tions (15:30 – 18:15)

Chair: Lasse Laur­son (Tam­pere U)

15:30 – 16.15: Boris Kozin­sky (Harvard Uni­ver­sity, USA), Sym­me­try and uncer­ta­inty-aware machine lear­ning models of ato­mic inte­rac­tions and dyna­mics.

16:15 – 17.00: M. Cosmin Mari­nica (CEA, France), Machine Lear­ning for Ato­mi­stic Mate­rials Science

17:00 – 17.45: Gabriel Stoltz (ENPC, France), Coarse-gra­ining mole­cu­lar sys­tems with auto­en­co­ders and adap­tive sam­pling.

17:45 – 18.15: Jan Wro­bel (War­saw Uni­ver­sity of Tech­no­logy, Poland), Model­ling of pro­per­ties of Ta-Ti-V-W high-entropy alloys using DFT-based machine lear­ning poten­tials.


[Poster Session & Buffet] [18:15 - 19:30]

June 2nd

[Breakfast at Hotel -- Buses leave at ~07:45]

Ses­sion 3: Large Data Mecha­nics and Phy­sics of Solids: Appli­ca­tions of mate­rials infor­ma­tics (09:00–12:15) Chair: Silvia Bon­fanti (NCBJ)

09:00 – 09:45: Udo von Tous­sa­int (MPI, Pla­sma­phy­sics, Munich, Ger­many), Phy­sics inspi­red Machine Lear­ning (ML) Appro­aches for Mate­rials Science: On the impor­tance of repre­sen­ta­tions, prior infor­ma­tion and adap­tive.

09:45 – 10.15: Ste­pha­nie C. TerMa­ath (U. Ten­ness­see, USA) , Redu­ced order mode­ling to cha­rac­te­rize the damage tole­rance of meta­l/com­po­site hybrid struc­ture.

10:15 – 10:45: Tho­mas Hoch­ra­iner (TU Gratz, Austria), Cha­rac­te­ri­zing discrete dislo­ca­tion con­fi­gu­ra­tions with ali­gn­ment ten­sors and cor­re­la­tions.

10:45 – 11:15: Lasse Laur­son (Tam­pere U, Fin­land), Infer­ring Micro­struc­ture-Pro­perty Rela­tion­ships in Discrete Dislo­ca­tion Pla­sti­city: Defor­ma­tion Pre­dic­ta­bi­lity and Mate­rials Design.

11:15 – 11:45: Luca Mes­sina (CEA, France), Ato­mic-scale mode­ling of che­mi­cally disor­de­red com­po­unds by means of gene­ra­tive models.

11:45 – 12:15: Henri Sal­men­joki (Aalto U, Fin­land), Cor­re­la­tion between dislo­ca­tion ava­lan­ches and the impact on the stress-strain curve.

[Lunch Buffet] (12:15 – 12:45)

Ses­sion 4. Mate­rial disco­very, mate­rials by design and Mul­ti­scale Mate­rials Mode­ling (12:45–15:00)
Chair: Javier Domin­guez (NCBJ)

12:45 – 13:30: Y. Mor­ris Wang (UCLA, USA), Cri­ti­cal model­ling and infor­ma­tics need for mate­rials in addi­tive manu­fac­tu­ring

13:30 – 14:00: Milica Todo­ro­vic (Uturk U, Fin­land), Com­pu­ta­tio­nal mate­rials engi­ne­ering with active lear­ning

14:00 – 14:30: Noel Jakse (Gre­no­ble, France), Cry­stal nuc­le­ation in metal­lic sys­tems: Unsu­pe­rvi­sed topo­lo­gi­cal lear­ning appro­ach.

14:30 – 15.00 Tho­mas Swin­burn (CINaM, Luminy, Aix-Mar­se­ille Uni­ver­sity, France), Data-dri­ven models for pla­sti­city and ther­mo­dy­na­mics in discrete and con­ti­nu­ous state spa­ces.

[coffee break] [15:00-15:15]

Ses­sion 5. Machine Lear­ning, Onto­lo­gies and data ope­ra­bi­lity appro­aches in a FAIR world (15:15–18:00) Chair: Amin Esfan­diar­pour (NCBJ)

15:15 – 16:00: Ste­fan Sand­feld (FZ Jülich, Ger­many) *on­line, From Onto­lo­gies and FAIR Data to Ma-chine Lear­ning-based High-Thro­ugh­put Data Mining of In-Situ TEM Expe­ri­ments on Dislo­ca­tions in HEAs

16:00 – 16:45: Wing-Kam Liu (Nor­th­we­stern U, USA) *on­line, Hie­rar­chi­cal Deep Lear­ning Neu­ral Network (HiDeNN) -FEM-AI for pro­cess design and per­for­mance pre­dic­tion of mate­rial sys­tems.

16:45 – 17:30: Maciej Mazu­row­ski (Duke U, USA) *on­line, Deep lear­ning in medi­cal ima­ging

17:30 – 18:00: Akh­tar Zeb (VTT, Fin­land), Onto­lo­gi­cal model­ling of creep void ana­ly­sis data to auto­mate machine lear­ning tra­ining pro­cess.

[Welcome Dinner -- Restauracja Warszawska -- Warsaw Downtown -- 20:15]
June 3rd

Ses­sion 6. Indu­stry appli­ca­tions and oppor­tu­ni­ties of mate­rials infor­ma­tics methods (09:30–12:15)
Chair: Karol Fry­drych (NCBJ)

09:30 – 10.15: Arka­diusz Sitek (Sano Insti­tute, Poland), Sano Cen­tre for Com­pu­ta­tio­nal Medi­cine – jour­ney to trans­form heal­th­care.

10:15 – 10.45: Pawel Sob­ko­wicz (NCBJ, Poland), Selec­ted legal aspects of AI/ML deve­lop­ment and deploy­ment.

10:45 – 11.15: Anna Waw­rzyn­czak-Sza­ban (NCBJ, Poland), The Arti­fi­cial Neu­ral Network Model for the con­ta­mi­na­tion source emer­gency loca­li­za­tion sys­tem.

11:15 – 11.45: Kam­ran Karimi (NCBJ), Using machine lear­ning to pre­dict short-range orde­ring in metal­lic glas­ses.

11:45 – 12.15: Mar­cin Min­kow­ski (TAU, Fin­land), Strain-rate-depen­dent pre­dic­ta­bi­lity of discrete dislo­ca­tion pla­sti­city.

[Lunch Buffet] (12:15 – 12:45)
Conc­lu­ding Remarks Round Table (June 3rd) (12:45 – 13:15)

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